1-{1-[(methylcarbamoyl)methyl]piperidin-4-yl}-N-(2-phenylethyl)piperidine-3-carboxamide

• ChemBase ID: 604003
• Molecular Formular: C22H34N4O2
• Molecular Mass: 386.53096
• Monoisotopic Mass: 386.26817635
• SMILES: N1(CC(C(=O)NCCc2ccccc2)CCC1)C1CCN(CC(=O)NC)CC1
• Canonical SMILES: CNC(=O)CN1CCC(CC1)N1CCCC(C1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C22H34N4O2/c1-23-21(27)17-25-14-10-20(11-15-25)26-13-5-8-19(16-26)22(28)24-12-9-18-6-3-2-4-7-18/h2-4,6-7,19-20H,5,8-17H2,1H3,(H,23,27)(H,24,28)
• InChIKey: HNBSETAUWUAWEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.664657
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.1802173
• LogD (pH = 7.4): -1.9303664
• Log P: 0.7705782
• Molar Refractivity: 112.5571 cm^3
• Polarizability: 43.806004 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.74
• LOG S: -3.5
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 7