N-ethyl-6-oxo-1-[2-(pyridin-2-yl)ethyl]-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 816586
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2ccncc2)CC)C1)CCc1ncccc1
• Canonical SMILES: CCN(C(=O)C1CCC(=O)N(C1)CCc1ccccn1)Cc1ccncc1
• InChI: InChI=1S/C21H26N4O2/c1-2-24(15-17-8-12-22-13-9-17)21(27)18-6-7-20(26)25(16-18)14-10-19-5-3-4-11-23-19/h3-5,8-9,11-13,18H,2,6-7,10,14-16H2,1H3
• InChIKey: CNKFMKIOEVDAHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-6-oxo-1-[2-(pyridin-2-yl)ethyl]-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: N-ethyl-6-oxo-1-[2-(pyridin-2-yl)ethyl]-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
• 别名: N-ethyl-6-oxo-1-[2-(2-pyridinyl)ethyl]-N-(4-pyridinylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6430139
• LogD (pH = 7.4): 0.7943868
• Log P: 0.79659086
• 摩尔折射率: 103.2943 cm^3
• 极化性: 40.06602 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.38
• LOG S: -0.9
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 7