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N-(2H-1,3-benzodioxol-5-ylmethyl)-1-cycloheptyl-6-oxopiperidine-3-carboxamide

ChemBase ID: 866102
Molecular Formular: C21H28N2O4
Molecular Mass: 372.45802
Monoisotopic Mass: 372.20490739
SMILES and InChIs

SMILES:
N1(CC(C(=O)NCc2cc3c(OCO3)cc2)CCC1=O)C1CCCCCC1
Canonical SMILES:
O=C(C1CCC(=O)N(C1)C1CCCCCC1)NCc1ccc2c(c1)OCO2
InChI:
InChI=1S/C21H28N2O4/c24-20-10-8-16(13-23(20)17-5-3-1-2-4-6-17)21(25)22-12-15-7-9-18-19(11-15)27-14-26-18/h7,9,11,16-17H,1-6,8,10,12-14H2,(H,22,25)
InChIKey:
SJPCGAVHBOXYEW-UHFFFAOYSA-N

Cite this record

CBID:866102 http://www.chembase.cn/molecule-866102.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(2H-1,3-benzodioxol-5-ylmethyl)-1-cycloheptyl-6-oxopiperidine-3-carboxamide
IUPAC Traditional name
N-(2H-1,3-benzodioxol-5-ylmethyl)-1-cycloheptyl-6-oxopiperidine-3-carboxamide
Synonyms
N-(1,3-benzodioxol-5-ylmethyl)-1-cycloheptyl-6-oxo-3-piperidinecarboxamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 15.256239  H Acceptors
H Donor LogD (pH = 5.5) 2.4755664 
LogD (pH = 7.4) 2.4755666  Log P 2.4755666 
Molar Refractivity 100.5551 cm3 Polarizability 39.547825 Å3
Polar Surface Area 67.87 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.03  LOG S -3.51 
Polar Surface Area 67.87 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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