1-[2-(4-chlorophenyl)ethyl]-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 590179
• 分子式: C19H23ClN4O3
• 平均质量: 390.86392
• 单一同位素质量: 390.1458683
• SMILES: c1(nnc(o1)C)CN(C(=O)C1CN(C(=O)CC1)CCc1ccc(Cl)cc1)C
• Canonical SMILES: Clc1ccc(cc1)CCN1CC(CCC1=O)C(=O)N(Cc1nnc(o1)C)C
• InChI: InChI=1S/C19H23ClN4O3/c1-13-21-22-17(27-13)12-23(2)19(26)15-5-8-18(25)24(11-15)10-9-14-3-6-16(20)7-4-14/h3-4,6-7,15H,5,8-12H2,1-2H3
• InChIKey: SBLAEDDLEVTECQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-chlorophenyl)ethyl]-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[2-(4-chlorophenyl)ethyl]-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-[2-(4-chlorophenyl)ethyl]-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6270197
• LogD (pH = 7.4): 0.62701994
• Log P: 0.62701994
• 摩尔折射率: 102.9354 cm^3
• 极化性: 38.839645 Å^3
• 极化表面积: 79.54 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: 5
• 质子供体: 0
• Log P: 0.28
• LOG S: -2.71
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 6