1-cyclopentanecarbonyl-N-[(2-ethoxypyridin-3-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 388632
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(=O)C2CCCC2)CCC(C(=O)NCc2c(nccc2)OCC)CC1
• Canonical SMILES: CCOc1ncccc1CNC(=O)C1CCN(CC1)C(=O)C1CCCC1
• InChI: InChI=1S/C20H29N3O3/c1-2-26-19-17(8-5-11-21-19)14-22-18(24)15-9-12-23(13-10-15)20(25)16-6-3-4-7-16/h5,8,11,15-16H,2-4,6-7,9-10,12-14H2,1H3,(H,22,24)
• InChIKey: QMIGQFHSCTUDLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentanecarbonyl-N-[(2-ethoxypyridin-3-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-cyclopentanecarbonyl-N-[(2-ethoxypyridin-3-yl)methyl]piperidine-4-carboxamide
• 别名: 1-(cyclopentylcarbonyl)-N-[(2-ethoxy-3-pyridinyl)methyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.314516
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8756243
• LogD (pH = 7.4): 1.8762287
• Log P: 1.8762363
• 摩尔折射率: 99.9423 cm^3
• 极化性: 38.700333 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.42
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6