1-(3-hydroxy-2,2-dimethylpropyl)-N-[4-(3-methoxyphenyl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 560428
• 分子式: C24H32N2O3
• 平均质量: 396.52248
• 单一同位素质量: 396.24129289
• SMILES: C(=O)(C1CN(CC(CO)(C)C)CCC1)Nc1ccc(c2cc(OC)ccc2)cc1
• Canonical SMILES: OCC(CN1CCCC(C1)C(=O)Nc1ccc(cc1)c1cccc(c1)OC)(C)C
• InChI: InChI=1S/C24H32N2O3/c1-24(2,17-27)16-26-13-5-7-20(15-26)23(28)25-21-11-9-18(10-12-21)19-6-4-8-22(14-19)29-3/h4,6,8-12,14,20,27H,5,7,13,15-17H2,1-3H3,(H,25,28)
• InChIKey: VPXUPAPVQKQXNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.894132
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.34292385
• LogD (pH = 7.4): 1.7386398
• Log P: 3.6845765
• 摩尔折射率: 118.0097 cm^3
• 极化性: 46.68996 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.25
• LOG S: -4.09
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6