1-[2-(4-chlorophenyl)ethyl]-6-oxo-N-(3-phenylpropyl)piperidine-3-carboxamide

• ChemBase编号: 544910
• 分子式: C23H27ClN2O2
• 平均质量: 398.92568
• 单一同位素质量: 398.17610579
• SMILES: N1(C(=O)CCC(C(=O)NCCCc2ccccc2)C1)CCc1ccc(Cl)cc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccc(cc1)Cl)NCCCc1ccccc1
• InChI: InChI=1S/C23H27ClN2O2/c24-21-11-8-19(9-12-21)14-16-26-17-20(10-13-22(26)27)23(28)25-15-4-7-18-5-2-1-3-6-18/h1-3,5-6,8-9,11-12,20H,4,7,10,13-17H2,(H,25,28)
• InChIKey: WHXGOFDACANDIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-chlorophenyl)ethyl]-6-oxo-N-(3-phenylpropyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[2-(4-chlorophenyl)ethyl]-6-oxo-N-(3-phenylpropyl)piperidine-3-carboxamide
• 别名: 1-[2-(4-chlorophenyl)ethyl]-6-oxo-N-(3-phenylpropyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.5121765
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9589026
• LogD (pH = 7.4): 3.9589028
• Log P: 3.9589028
• 摩尔折射率: 112.7014 cm^3
• 极化性: 43.726376 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.33
• LOG S: -5.42
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 8