N-methyl-2-({1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-yl}formamido)acetamide

• ChemBase ID: 650298
• Molecular Formular: C20H31N5O2
• Molecular Mass: 373.49244
• Monoisotopic Mass: 373.24777526
• SMILES: N1(CC(C(=O)NCC(=O)NC)CCC1)C1CCN(Cc2cnccc2)CC1
• Canonical SMILES: CNC(=O)CNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C20H31N5O2/c1-21-19(26)13-23-20(27)17-5-3-9-25(15-17)18-6-10-24(11-7-18)14-16-4-2-8-22-12-16/h2,4,8,12,17-18H,3,5-7,9-11,13-15H2,1H3,(H,21,26)(H,23,27)
• InChIKey: VPFIYFVUPYDIEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-({1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-yl}formamido)acetamide
• IUPAC Traditional name: N-methyl-2-({1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-yl}formamido)acetamide
• Synonyms: N-[2-(methylamino)-2-oxoethyl]-1'-(pyridin-3-ylmethyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.19787
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -5.320095
• LogD (pH = 7.4): -3.4790509
• Log P: -0.7357554
• Molar Refractivity: 105.6452 cm^3
• Polarizability: 41.06471 Å^3
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.37
• LOG S: -1.62
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 6