1-cyclohexyl-N-(2-hydroxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 677536
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: C(=O)(C1CN(C2CCCCC2)CCC1)N(Cc1cn(nc1)C)CCO
• Canonical SMILES: OCCN(C(=O)C1CCCN(C1)C1CCCCC1)Cc1cnn(c1)C
• InChI: InChI=1S/C19H32N4O2/c1-21-13-16(12-20-21)14-23(10-11-24)19(25)17-6-5-9-22(15-17)18-7-3-2-4-8-18/h12-13,17-18,24H,2-11,14-15H2,1H3
• InChIKey: KJXXJXLWVZMNQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N-(2-hydroxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-cyclohexyl-N-(2-hydroxyethyl)-N-[(1-methylpyrazol-4-yl)methyl]piperidine-3-carboxamide
• 别名: 1-cyclohexyl-N-(2-hydroxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.573557
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1556623
• LogD (pH = 7.4): -1.4288377
• Log P: 1.3210988
• 摩尔折射率: 110.6541 cm^3
• 极化性: 38.417843 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.35
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6