1-{1-[2-(methylcarbamoyl)ethyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 535063
• Molecular Formular: C21H33N5O2
• Molecular Mass: 387.51902
• Monoisotopic Mass: 387.26342532
• SMILES: N1(CC(C(=O)NCc2cnccc2)CCC1)C1CCN(CCC(=O)NC)CC1
• Canonical SMILES: CNC(=O)CCN1CCC(CC1)N1CCCC(C1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C21H33N5O2/c1-22-20(27)8-13-25-11-6-19(7-12-25)26-10-3-5-18(16-26)21(28)24-15-17-4-2-9-23-14-17/h2,4,9,14,18-19H,3,5-8,10-13,15-16H2,1H3,(H,22,27)(H,24,28)
• InChIKey: PDVLGVTWWXKKFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.387633
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -5.9412026
• LogD (pH = 7.4): -3.5129528
• Log P: -0.49874267
• Molar Refractivity: 110.3446 cm^3
• Polarizability: 42.904972 Å^3
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.47
• LOG S: -1.63
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 7