N-[3-(3-methylphenyl)phenyl]-1-(oxan-4-yl)piperidine-3-carboxamide

• ChemBase编号: 607634
• 分子式: C24H30N2O2
• 平均质量: 378.5072
• 单一同位素质量: 378.23072821
• SMILES: C(=O)(C1CN(C2CCOCC2)CCC1)Nc1cc(c2cc(ccc2)C)ccc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCOCC1)Nc1cccc(c1)c1cccc(c1)C
• InChI: InChI=1S/C24H30N2O2/c1-18-5-2-6-19(15-18)20-7-3-9-22(16-20)25-24(27)21-8-4-12-26(17-21)23-10-13-28-14-11-23/h2-3,5-7,9,15-16,21,23H,4,8,10-14,17H2,1H3,(H,25,27)
• InChIKey: DRRAHXXLCDVRIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-methylphenyl)phenyl]-1-(oxan-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N-[3-(3-methylphenyl)phenyl]-1-(oxan-4-yl)piperidine-3-carboxamide
• 别名: N-(3'-methyl-3-biphenylyl)-1-(tetrahydro-2H-pyran-4-yl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.83491
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5319414
• LogD (pH = 7.4): 1.5642524
• Log P: 3.9753222
• 摩尔折射率: 115.1462 cm^3
• 极化性: 45.303986 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.87
• LOG S: -5.03
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4