1-{1-[(methylcarbamoyl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 784760
• Molecular Formular: C20H31N5O2
• Molecular Mass: 373.49244
• Monoisotopic Mass: 373.24777526
• SMILES: N1(CC(C(=O)NCc2cnccc2)CCC1)C1CCN(CC(=O)NC)CC1
• Canonical SMILES: CNC(=O)CN1CCC(CC1)N1CCCC(C1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C20H31N5O2/c1-21-19(26)15-24-10-6-18(7-11-24)25-9-3-5-17(14-25)20(27)23-13-16-4-2-8-22-12-16/h2,4,8,12,17-18H,3,5-7,9-11,13-15H2,1H3,(H,21,26)(H,23,27)
• InChIKey: ZKJYNDMDKJBTLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.361948
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.7509937
• LogD (pH = 7.4): -3.422841
• Log P: -0.7357554
• Molar Refractivity: 105.6452 cm^3
• Polarizability: 41.064682 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: -0.13
• LOG S: -1.82
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 6