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

• ChemBase编号: 323847
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2ccncc2)CC)C1)Cc1ncccc1
• Canonical SMILES: CCN(C(=O)C1CCC(=O)N(C1)Cc1ccccn1)Cc1ccncc1
• InChI: InChI=1S/C20H24N4O2/c1-2-23(13-16-8-11-21-12-9-16)20(26)17-6-7-19(25)24(14-17)15-18-5-3-4-10-22-18/h3-5,8-12,17H,2,6-7,13-15H2,1H3
• InChIKey: NKNVCXFUQXENGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-6-oxo-1-(pyridin-2-ylmethyl)-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: N-ethyl-6-oxo-1-(pyridin-2-ylmethyl)-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
• 别名: N-ethyl-6-oxo-1-(2-pyridinylmethyl)-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): 0.43228778
• LogD (pH = 7.4): 0.557731
• Log P: 0.5595781
• 摩尔折射率: 98.5949 cm^3
• 极化性: 38.22413 Å^3
• 极化表面积: 66.4 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: 0
• Log P: 0.15
• LOG S: -1.35
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 5