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

• ChemBase编号: 819749
• 分子式: C23H29ClN2O2
• 平均质量: 400.94156
• 单一同位素质量: 400.19175586
• SMILES: C(=O)(Nc1cc(c2cc(Cl)ccc2)ccc1)C1CCN(CC(CO)(C)C)CC1
• Canonical SMILES: OCC(CN1CCC(CC1)C(=O)Nc1cccc(c1)c1cccc(c1)Cl)(C)C
• InChI: InChI=1S/C23H29ClN2O2/c1-23(2,16-27)15-26-11-9-17(10-12-26)22(28)25-21-8-4-6-19(14-21)18-5-3-7-20(24)13-18/h3-8,13-14,17,27H,9-12,15-16H2,1-2H3,(H,25,28)
• InChIKey: REBNDZRZLOCQFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 2.505568
• Log P: 4.290385
• 摩尔折射率: 116.5053 cm^3
• 极化性: 46.020123 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.859942
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0073444

Provided by Chembridge

• Log P: 4.32
• LOG S: -4.93
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2