1-cyclobutanecarbonyl-N-[(4,6-dimethylpyrimidin-2-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 794416
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: N1(C(=O)C2CCC2)CCC(C(=O)NCc2nc(cc(n2)C)C)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCC1)NCc1nc(C)cc(n1)C
• InChI: InChI=1S/C18H26N4O2/c1-12-10-13(2)21-16(20-12)11-19-17(23)14-6-8-22(9-7-14)18(24)15-4-3-5-15/h10,14-15H,3-9,11H2,1-2H3,(H,19,23)
• InChIKey: CYWRIJXHFXOATE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclobutanecarbonyl-N-[(4,6-dimethylpyrimidin-2-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-cyclobutanecarbonyl-N-[(4,6-dimethylpyrimidin-2-yl)methyl]piperidine-4-carboxamide
• 别名: 1-(cyclobutylcarbonyl)-N-[(4,6-dimethyl-2-pyrimidinyl)methyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.224693
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7964276
• LogD (pH = 7.4): 0.7967262
• Log P: 0.79673064
• 摩尔折射率: 91.3309 cm^3
• 极化性: 35.140026 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: 0.68
• LOG S: -2.19
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4