1-[2-(4-chlorophenyl)ethyl]-N-(3-ethoxypropyl)-6-oxopiperidine-3-carboxamide

• ChemBase编号: 400859
• 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)NCCCOCC)C1)CCc1ccc(Cl)cc1
• Canonical SMILES: CCOCCCNC(=O)C1CCC(=O)N(C1)CCc1ccc(cc1)Cl
• InChI: InChI=1S/C19H27ClN2O3/c1-2-25-13-3-11-21-19(24)16-6-9-18(23)22(14-16)12-10-15-4-7-17(20)8-5-15/h4-5,7-8,16H,2-3,6,9-14H2,1H3,(H,21,24)
• InChIKey: QGFLQPIECLIXKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.445867
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8709918
• LogD (pH = 7.4): 1.8709921
• Log P: 1.8709921
• 摩尔折射率: 99.3903 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: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.68
• LOG S: -3.95
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7