N-cyclopropyl-1-[2-(4-methoxyphenyl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 684804
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: N1(C(=O)CCC(C(=O)NC2CC2)C1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CCC1=O)C(=O)NC1CC1
• InChI: InChI=1S/C18H24N2O3/c1-23-16-7-2-13(3-8-16)10-11-20-12-14(4-9-17(20)21)18(22)19-15-5-6-15/h2-3,7-8,14-15H,4-6,9-12H2,1H3,(H,19,22)
• InChIKey: WYDKTNYWRLFWAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.501903
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2050483
• LogD (pH = 7.4): 1.2050484
• Log P: 1.2050484
• 摩尔折射率: 87.6024 cm^3
• 极化性: 34.067764 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.4
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6