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

• ChemBase编号: 670790
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: N1(CC(C(=O)NCc2ncncc2)CCC1=O)C1CCCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCCCC1)NCc1ccncn1
• InChI: InChI=1S/C18H26N4O2/c23-17-8-7-14(12-22(17)16-5-3-1-2-4-6-16)18(24)20-11-15-9-10-19-13-21-15/h9-10,13-14,16H,1-8,11-12H2,(H,20,24)
• InChIKey: ABEKOVMSQMBRDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.056186
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0102714
• LogD (pH = 7.4): 1.0102943
• Log P: 1.0102947
• 摩尔折射率: 90.9303 cm^3
• 极化性: 35.2916 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.43
• LOG S: -1.98
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4