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

• ChemBase编号: 673933
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(C(=O)C2CCCC2)CCC(C(=O)NCCc2nc(cc(n2)C)C)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCCC1)NCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C20H30N4O2/c1-14-13-15(2)23-18(22-14)7-10-21-19(25)16-8-11-24(12-9-16)20(26)17-5-3-4-6-17/h13,16-17H,3-12H2,1-2H3,(H,21,25)
• InChIKey: JSOYCJLRCISEBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.5167675
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4069875
• LogD (pH = 7.4): 1.4077406
• Log P: 1.4077501
• 摩尔折射率: 100.6313 cm^3
• 极化性: 38.815918 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.41
• LOG S: -3.02
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5