N-({1-[(2H-1,3-benzodioxol-5-yl)carbamoyl]piperidin-3-yl}methyl)pyridine-3-carboxamide

• ChemBase ID: 364905
• Molecular Formular: C20H22N4O4
• Molecular Mass: 382.41308
• Monoisotopic Mass: 382.1641052
• SMILES: C(=O)(N1CC(CNC(=O)c2cnccc2)CCC1)Nc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N1CCCC(C1)CNC(=O)c1cccnc1)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H22N4O4/c25-19(15-4-1-7-21-11-15)22-10-14-3-2-8-24(12-14)20(26)23-16-5-6-17-18(9-16)28-13-27-17/h1,4-7,9,11,14H,2-3,8,10,12-13H2,(H,22,25)(H,23,26)
• InChIKey: NHTKRSXEUBVNTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2H-1,3-benzodioxol-5-yl)carbamoyl]piperidin-3-yl}methyl)pyridine-3-carboxamide
• IUPAC Traditional name: N-({1-[(2H-1,3-benzodioxol-5-yl)carbamoyl]piperidin-3-yl}methyl)pyridine-3-carboxamide
• Synonyms: N-({1-[(1,3-benzodioxol-5-ylamino)carbonyl]-3-piperidinyl}methyl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.326547
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1115746
• LogD (pH = 7.4): 1.1166149
• Log P: 1.1166801
• Molar Refractivity: 103.2164 cm^3
• Polarizability: 38.865036 Å^3
• Polar Surface Area: 92.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.95
• LOG S: -4.29
• Polar Surface Area: 92.79 Å^2
• Rotatable Bonds: 4