1-cyclopropyl-N-methyl-6-oxo-N-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 318709
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: N1(CC(C(=O)N(CCc2ncccc2)C)CCC1=O)C1CC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CC1)N(CCc1ccccn1)C
• InChI: InChI=1S/C17H23N3O2/c1-19(11-9-14-4-2-3-10-18-14)17(22)13-5-8-16(21)20(12-13)15-6-7-15/h2-4,10,13,15H,5-9,11-12H2,1H3
• InChIKey: MUOOUQWJDNJBQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-N-methyl-6-oxo-N-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-cyclopropyl-N-methyl-6-oxo-N-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• 别名: 1-cyclopropyl-N-methyl-6-oxo-N-[2-(2-pyridinyl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.35457316
• LogD (pH = 7.4): 0.39796233
• Log P: 0.3985468
• 摩尔折射率: 83.3012 cm^3
• 极化性: 32.492447 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.29
• LOG S: -1.51
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5