1-cyclopentyl-N-(6-methylpyridin-3-yl)-6-oxopiperidine-3-carboxamide

• ChemBase编号: 657827
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: N1(CC(C(=O)Nc2cnc(cc2)C)CCC1=O)C1CCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCC1)Nc1ccc(nc1)C
• InChI: InChI=1S/C17H23N3O2/c1-12-6-8-14(10-18-12)19-17(22)13-7-9-16(21)20(11-13)15-4-2-3-5-15/h6,8,10,13,15H,2-5,7,9,11H2,1H3,(H,19,22)
• InChIKey: FKFGPWWJXCYTLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-(6-methylpyridin-3-yl)-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-(6-methylpyridin-3-yl)-6-oxopiperidine-3-carboxamide
• 别名: 1-cyclopentyl-N-(6-methyl-3-pyridinyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.8235035
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0555415
• LogD (pH = 7.4): 1.1683238
• Log P: 1.1699889
• 摩尔折射率: 84.9666 cm^3
• 极化性: 32.40723 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.29
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 3