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methyl(quinolin-6-ylmethyl)[(3-{[1-(4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]amine

ChemBase ID: 370245
Molecular Formular: C32H37N5O2
Molecular Mass: 523.66848
Monoisotopic Mass: 523.29472545
SMILES and InChIs

SMILES:
c1(C(=O)N2CC(COc3cc(CN(Cc4cc5c(nccc5)cc4)C)ccc3)CCC2)[nH]nc2c1CCCC2
Canonical SMILES:
CN(Cc1ccc2c(c1)cccn2)Cc1cccc(c1)OCC1CCCN(C1)C(=O)c1[nH]nc2c1CCCC2
InChI:
InChI=1S/C32H37N5O2/c1-36(20-24-13-14-29-26(17-24)9-5-15-33-29)19-23-7-4-10-27(18-23)39-22-25-8-6-16-37(21-25)32(38)31-28-11-2-3-12-30(28)34-35-31/h4-5,7,9-10,13-15,17-18,25H,2-3,6,8,11-12,16,19-22H2,1H3,(H,34,35)
InChIKey:
KJZVSWHWAHPUOD-UHFFFAOYSA-N

Cite this record

CBID:370245 http://www.chembase.cn/molecule-370245.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl(quinolin-6-ylmethyl)[(3-{[1-(4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]amine
IUPAC Traditional name
methyl(quinolin-6-ylmethyl)[(3-{[1-(4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]amine
Synonyms
N-methyl-1-(6-quinolinyl)-N-(3-{[1-(4,5,6,7-tetrahydro-2H-indazol-3-ylcarbonyl)-3-piperidinyl]methoxy}benzyl)methanamine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 18241553 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 11.3353195  H Acceptors
H Donor LogD (pH = 5.5) 1.8789763 
LogD (pH = 7.4) 3.635026  Log P 4.7994866 
Molar Refractivity 155.3331 cm3 Polarizability 60.323254 Å3
Polar Surface Area 74.35 Å2 Rotatable Bonds
Lipinski's Rule of Five false 
H Acceptors H Donor
Log P 4.1  LOG S -6.85 
Polar Surface Area 74.35 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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