1-(cyclohexylmethyl)-N-[2-(3,4-dimethoxyphenyl)propan-2-yl]-6-oxopiperidine-3-carboxamide

• ChemBase ID: 827668
• Molecular Formular: C24H36N2O4
• Molecular Mass: 416.55364
• Monoisotopic Mass: 416.26750764
• SMILES: N1(C(=O)CCC(C(=O)NC(c2cc(c(cc2)OC)OC)(C)C)C1)CC1CCCCC1
• Canonical SMILES: COc1cc(ccc1OC)C(NC(=O)C1CCC(=O)N(C1)CC1CCCCC1)(C)C
• InChI: InChI=1S/C24H36N2O4/c1-24(2,19-11-12-20(29-3)21(14-19)30-4)25-23(28)18-10-13-22(27)26(16-18)15-17-8-6-5-7-9-17/h11-12,14,17-18H,5-10,13,15-16H2,1-4H3,(H,25,28)
• InChIKey: WZKWOWKCMKQVMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclohexylmethyl)-N-[2-(3,4-dimethoxyphenyl)propan-2-yl]-6-oxopiperidine-3-carboxamide
• IUPAC Traditional name: 1-(cyclohexylmethyl)-N-[2-(3,4-dimethoxyphenyl)propan-2-yl]-6-oxopiperidine-3-carboxamide
• Synonyms: 1-(cyclohexylmethyl)-N-[1-(3,4-dimethoxyphenyl)-1-methylethyl]-6-oxo-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.146051
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1045861
• LogD (pH = 7.4): 3.1045864
• Log P: 3.1045864
• Molar Refractivity: 116.9014 cm^3
• Polarizability: 45.78865 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.73
• LOG S: -4.29
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5