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N-[4-(4-{[2-(pyridin-2-yl)ethyl]amino}piperidin-1-yl)phenyl]-2H-1,3-benzodioxole-5-carboxamide

ChemBase ID: 322595
Molecular Formular: C26H28N4O3
Molecular Mass: 444.52552
Monoisotopic Mass: 444.21614078
SMILES and InChIs

SMILES:
C(=O)(c1cc2c(OCO2)cc1)Nc1ccc(N2CCC(CC2)NCCc2ncccc2)cc1
Canonical SMILES:
O=C(c1ccc2c(c1)OCO2)Nc1ccc(cc1)N1CCC(CC1)NCCc1ccccn1
InChI:
InChI=1S/C26H28N4O3/c31-26(19-4-9-24-25(17-19)33-18-32-24)29-22-5-7-23(8-6-22)30-15-11-21(12-16-30)28-14-10-20-3-1-2-13-27-20/h1-9,13,17,21,28H,10-12,14-16,18H2,(H,29,31)
InChIKey:
BMRNOHYVOWNPFC-UHFFFAOYSA-N

Cite this record

CBID:322595 http://www.chembase.cn/molecule-322595.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[4-(4-{[2-(pyridin-2-yl)ethyl]amino}piperidin-1-yl)phenyl]-2H-1,3-benzodioxole-5-carboxamide
IUPAC Traditional name
N-[4-(4-{[2-(pyridin-2-yl)ethyl]amino}piperidin-1-yl)phenyl]-2H-1,3-benzodioxole-5-carboxamide
Synonyms
N-[4-(4-{[2-(2-pyridinyl)ethyl]amino}-1-piperidinyl)phenyl]-1,3-benzodioxole-5-carboxamide

DATA SOURCES

DATA SOURCES

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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 13.646171  H Acceptors
H Donor LogD (pH = 5.5) 0.039986942 
LogD (pH = 7.4) 0.88619465  Log P 3.2654514 
Molar Refractivity 128.5763 cm3 Polarizability 48.844418 Å3
Polar Surface Area 75.72 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.55  LOG S -5.16 
Polar Surface Area 75.72 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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