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

• ChemBase编号: 364240
• 分子式: C19H27ClN2O2
• 平均质量: 350.88288
• 单一同位素质量: 350.17610579
• SMILES: C(=O)(C1CN(C(=O)CC1)CCc1ccc(Cl)cc1)N(C(C)C)CC
• Canonical SMILES: CCN(C(=O)C1CCC(=O)N(C1)CCc1ccc(cc1)Cl)C(C)C
• InChI: InChI=1S/C19H27ClN2O2/c1-4-22(14(2)3)19(24)16-7-10-18(23)21(13-16)12-11-15-5-8-17(20)9-6-15/h5-6,8-9,14,16H,4,7,10-13H2,1-3H3
• InChIKey: VZEQQJZLGICZJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8550663
• LogD (pH = 7.4): 2.8550668
• Log P: 2.8550668
• 摩尔折射率: 97.5455 cm^3
• 极化性: 37.82185 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.06
• LOG S: -4.37
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6