1-cyclohexyl-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methylpiperidine-4-carboxamide

• ChemBase编号: 391373
• 分子式: C20H34N4O
• 平均质量: 346.51016
• 单一同位素质量: 346.27326173
• SMILES: c1(c([nH]nc1C)C)CCN(C(=O)C1CCN(CC1)C1CCCCC1)C
• Canonical SMILES: CN(C(=O)C1CCN(CC1)C1CCCCC1)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C20H34N4O/c1-15-19(16(2)22-21-15)11-12-23(3)20(25)17-9-13-24(14-10-17)18-7-5-4-6-8-18/h17-18H,4-14H2,1-3H3,(H,21,22)
• InChIKey: GGFHHBKPTPSENX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methylpiperidine-4-carboxamide
• IUPAC传统名: 1-cyclohexyl-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methylpiperidine-4-carboxamide
• 别名: 1-cyclohexyl-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.186699
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1113677
• LogD (pH = 7.4): -0.19179624
• Log P: 2.3512099
• 摩尔折射率: 103.796 cm^3
• 极化性: 39.559074 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.39
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5