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

• ChemBase编号: 826107
• 分子式: C19H27ClN2O3
• 平均质量: 366.88228
• 单一同位素质量: 366.17102041
• SMILES: C(=O)(C1CN(C(=O)CC1)CCc1ccc(Cl)cc1)N(C(C)C)CCO
• Canonical SMILES: OCCN(C(=O)C1CCC(=O)N(C1)CCc1ccc(cc1)Cl)C(C)C
• InChI: InChI=1S/C19H27ClN2O3/c1-14(2)22(11-12-23)19(25)16-5-8-18(24)21(13-16)10-9-15-3-6-17(20)7-4-15/h3-4,6-7,14,16,23H,5,8-13H2,1-2H3
• InChIKey: CRIDMRGYKMAGNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.573688
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8081563
• LogD (pH = 7.4): 1.8081568
• Log P: 1.8081568
• 摩尔折射率: 99.0892 cm^3
• 极化性: 38.46111 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 2.62
• LOG S: -2.42
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6