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

• ChemBase编号: 604434
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: N1(C(=O)C2CCCC2)CCC(C(=O)NCc2nc(cc(n2)C)C)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCCC1)NCc1nc(C)cc(n1)C
• InChI: InChI=1S/C19H28N4O2/c1-13-11-14(2)22-17(21-13)12-20-18(24)15-7-9-23(10-8-15)19(25)16-5-3-4-6-16/h11,15-16H,3-10,12H2,1-2H3,(H,20,24)
• InChIKey: QHQOTMBUPUPKNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.27862
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2166666
• LogD (pH = 7.4): 1.2169654
• Log P: 1.2169698
• 摩尔折射率: 95.9319 cm^3
• 极化性: 36.977047 Å^3
• 极化表面积: 75.19 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.77
• 极化表面积: 75.19 Å^2