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3-methyl-1-{1-[4-(pyrrolidine-1-carbonyl)pyridin-2-yl]piperidin-4-yl}butan-1-ol

ChemBase ID: 360162
Molecular Formular: C20H31N3O2
Molecular Mass: 345.47904
Monoisotopic Mass: 345.24162725
SMILES and InChIs

SMILES:
C(=O)(N1CCCC1)c1cc(N2CCC(C(CC(C)C)O)CC2)ncc1
Canonical SMILES:
OC(C1CCN(CC1)c1nccc(c1)C(=O)N1CCCC1)CC(C)C
InChI:
InChI=1S/C20H31N3O2/c1-15(2)13-18(24)16-6-11-22(12-7-16)19-14-17(5-8-21-19)20(25)23-9-3-4-10-23/h5,8,14-16,18,24H,3-4,6-7,9-13H2,1-2H3
InChIKey:
JKPALXTUUZLVLT-UHFFFAOYSA-N

Cite this record

CBID:360162 http://www.chembase.cn/molecule-360162.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methyl-1-{1-[4-(pyrrolidine-1-carbonyl)pyridin-2-yl]piperidin-4-yl}butan-1-ol
IUPAC Traditional name
3-methyl-1-{1-[4-(pyrrolidine-1-carbonyl)pyridin-2-yl]piperidin-4-yl}butan-1-ol
Synonyms
3-methyl-1-{1-[4-(1-pyrrolidinylcarbonyl)-2-pyridinyl]-4-piperidinyl}-1-butanol

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 16769615 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 14.938642  H Acceptors
H Donor LogD (pH = 5.5) 2.5550587 
LogD (pH = 7.4) 2.6104527  Log P 2.61121 
Molar Refractivity 101.6907 cm3 Polarizability 38.345993 Å3
Polar Surface Area 56.67 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.51  LOG S -3.01 
Polar Surface Area 56.67 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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