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3-chloro-N-[2-(dimethylamino)ethyl]-4-({1-[2-(methylamino)acetyl]piperidin-4-yl}oxy)benzamide

ChemBase ID: 340749
Molecular Formular: C19H29ClN4O3
Molecular Mass: 396.91156
Monoisotopic Mass: 396.19281849
SMILES and InChIs

SMILES:
N1(C(=O)CNC)CCC(Oc2c(cc(C(=O)NCCN(C)C)cc2)Cl)CC1
Canonical SMILES:
CNCC(=O)N1CCC(CC1)Oc1ccc(cc1Cl)C(=O)NCCN(C)C
InChI:
InChI=1S/C19H29ClN4O3/c1-21-13-18(25)24-9-6-15(7-10-24)27-17-5-4-14(12-16(17)20)19(26)22-8-11-23(2)3/h4-5,12,15,21H,6-11,13H2,1-3H3,(H,22,26)
InChIKey:
RSJOPWVBQDEOSO-UHFFFAOYSA-N

Cite this record

CBID:340749 http://www.chembase.cn/molecule-340749.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-chloro-N-[2-(dimethylamino)ethyl]-4-({1-[2-(methylamino)acetyl]piperidin-4-yl}oxy)benzamide
IUPAC Traditional name
3-chloro-N-[2-(dimethylamino)ethyl]-4-({1-[2-(methylamino)acetyl]piperidin-4-yl}oxy)benzamide
Synonyms
3-chloro-N-[2-(dimethylamino)ethyl]-4-{[1-(N-methylglycyl)piperidin-4-yl]oxy}benzamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 13922790 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 14.673979  H Acceptors
H Donor LogD (pH = 5.5) -5.5889544 
LogD (pH = 7.4) -2.288916  Log P 0.27473113 
Molar Refractivity 107.1768 cm3 Polarizability 41.38632 Å3
Polar Surface Area 73.91 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.17  LOG S -3.09 
Polar Surface Area 73.91 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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