N-methyl-6-oxo-1-(3-phenylpropyl)-N-(pyrimidin-4-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 531547
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: C1(C(=O)N(Cc2ncncc2)C)CN(C(=O)CC1)CCCc1ccccc1
• Canonical SMILES: CN(C(=O)C1CCC(=O)N(C1)CCCc1ccccc1)Cc1ccncn1
• InChI: InChI=1S/C21H26N4O2/c1-24(15-19-11-12-22-16-23-19)21(27)18-9-10-20(26)25(14-18)13-5-8-17-6-3-2-4-7-17/h2-4,6-7,11-12,16,18H,5,8-10,13-15H2,1H3
• InChIKey: FCWYFSSWWSPOQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-6-oxo-1-(3-phenylpropyl)-N-(pyrimidin-4-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: N-methyl-6-oxo-1-(3-phenylpropyl)-N-(pyrimidin-4-ylmethyl)piperidine-3-carboxamide
• 别名: N-methyl-6-oxo-1-(3-phenylpropyl)-N-(4-pyrimidinylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4478114
• LogD (pH = 7.4): 1.4478343
• Log P: 1.4478346
• 摩尔折射率: 104.1804 cm^3
• 极化性: 40.075596 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: 0.92
• LOG S: -2.13
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 7