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

• ChemBase编号: 324805
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: N1(C(=O)CCC(C(=O)NCCOc2cnccc2)C1)CCc1ncccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccccn1)NCCOc1cccnc1
• InChI: InChI=1S/C20H24N4O3/c25-19-7-6-16(15-24(19)12-8-17-4-1-2-10-22-17)20(26)23-11-13-27-18-5-3-9-21-14-18/h1-5,9-10,14,16H,6-8,11-13,15H2,(H,23,26)
• InChIKey: MNQSTEQJQGQNBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.017322
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.022427982
• LogD (pH = 7.4): 0.13413532
• Log P: 0.13568336
• 摩尔折射率: 99.5886 cm^3
• 极化性: 38.920994 Å^3
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.62
• LOG S: -2.76
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 8