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

• ChemBase编号: 745659
• 分子式: C19H27ClN2O3
• 平均质量: 366.88228
• 单一同位素质量: 366.17102041
• SMILES: N1(C(=O)CCC(C(=O)NCCOC(C)C)C1)CCc1ccc(Cl)cc1
• Canonical SMILES: CC(OCCNC(=O)C1CCC(=O)N(C1)CCc1ccc(cc1)Cl)C
• InChI: InChI=1S/C19H27ClN2O3/c1-14(2)25-12-10-21-19(24)16-5-8-18(23)22(13-16)11-9-15-3-6-17(20)7-4-15/h3-4,6-7,14,16H,5,8-13H2,1-2H3,(H,21,24)
• InChIKey: PAZLUJJWEKQTCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.3605795
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2276073
• LogD (pH = 7.4): 2.2276073
• Log P: 2.2276073
• 摩尔折射率: 98.9437 cm^3
• 极化性: 38.532017 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 2.73
• LOG S: -3.99
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7