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

• ChemBase编号: 537877
• 分子式: C19H27ClN2O2
• 平均质量: 350.88288
• 单一同位素质量: 350.17610579
• SMILES: N1(C(=O)CCC(C(=O)NC(CC)CC)C1)CCc1ccc(Cl)cc1
• Canonical SMILES: CCC(NC(=O)C1CCC(=O)N(C1)CCc1ccc(cc1)Cl)CC
• InChI: InChI=1S/C19H27ClN2O2/c1-3-17(4-2)21-19(24)15-7-10-18(23)22(13-15)12-11-14-5-8-16(20)9-6-14/h5-6,8-9,15,17H,3-4,7,10-13H2,1-2H3,(H,21,24)
• InChIKey: DZEQYBQOWRMEGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.440936
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3196273
• LogD (pH = 7.4): 3.3196275
• Log P: 3.3196275
• 摩尔折射率: 96.9482 cm^3
• 极化性: 37.82185 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 3.49
• LOG S: -4.15
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5