1-cyclopentanecarbonyl-N-[(4,6-dimethylpyridin-3-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 484011
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N1(C(=O)C2CCCC2)CCC(C(=O)NCc2c(cc(nc2)C)C)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCCC1)NCc1cnc(cc1C)C
• InChI: InChI=1S/C20H29N3O2/c1-14-11-15(2)21-12-18(14)13-22-19(24)16-7-9-23(10-8-16)20(25)17-5-3-4-6-17/h11-12,16-17H,3-10,13H2,1-2H3,(H,22,24)
• InChIKey: SWDHOPIXWPINIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentanecarbonyl-N-[(4,6-dimethylpyridin-3-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-cyclopentanecarbonyl-N-[(4,6-dimethylpyridin-3-yl)methyl]piperidine-4-carboxamide
• 别名: 1-(cyclopentylcarbonyl)-N-[(4,6-dimethyl-3-pyridinyl)methyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.53895
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9329405
• LogD (pH = 7.4): 1.6935147
• Log P: 1.7274337
• 摩尔折射率: 98.0497 cm^3
• 极化性: 37.855186 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.67
• LOG S: -1.83
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4