N-[2-(4-methoxyphenyl)phenyl]-1-(pentan-3-yl)piperidine-3-carboxamide

• ChemBase编号: 717384
• 分子式: C24H32N2O2
• 平均质量: 380.52308
• 单一同位素质量: 380.24637827
• SMILES: C(=O)(C1CN(C(CC)CC)CCC1)Nc1c(c2ccc(cc2)OC)cccc1
• Canonical SMILES: CCC(N1CCCC(C1)C(=O)Nc1ccccc1c1ccc(cc1)OC)CC
• InChI: InChI=1S/C24H32N2O2/c1-4-20(5-2)26-16-8-9-19(17-26)24(27)25-23-11-7-6-10-22(23)18-12-14-21(28-3)15-13-18/h6-7,10-15,19-20H,4-5,8-9,16-17H2,1-3H3,(H,25,27)
• InChIKey: PIQBFBODJKOJST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxyphenyl)phenyl]-1-(pentan-3-yl)piperidine-3-carboxamide
• IUPAC传统名: N-[2-(4-methoxyphenyl)phenyl]-1-(pentan-3-yl)piperidine-3-carboxamide
• 别名: 1-(1-ethylpropyl)-N-(4'-methoxy-2-biphenylyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.338706
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6810489
• LogD (pH = 7.4): 2.3524754
• Log P: 5.1614714
• 摩尔折射率: 116.3081 cm^3
• 极化性: 46.108036 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.78
• LOG S: -4.29
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4