1-[2-({[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}amino)ethyl]piperidin-2-one

• ChemBase编号: 505192
• 分子式: C24H34N4O
• 平均质量: 394.55296
• 单一同位素质量: 394.27326173
• SMILES: c1(c(nn(c1)C)c1ccc(cc1)C1CCCCC1)CNCCN1C(=O)CCCC1
• Canonical SMILES: Cn1nc(c(c1)CNCCN1CCCCC1=O)c1ccc(cc1)C1CCCCC1
• InChI: InChI=1S/C24H34N4O/c1-27-18-22(17-25-14-16-28-15-6-5-9-23(28)29)24(26-27)21-12-10-20(11-13-21)19-7-3-2-4-8-19/h10-13,18-19,25H,2-9,14-17H2,1H3
• InChIKey: JBSGWJJMKVXNPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}amino)ethyl]piperidin-2-one
• IUPAC传统名: 1-[2-({[3-(4-cyclohexylphenyl)-1-methylpyrazol-4-yl]methyl}amino)ethyl]piperidin-2-one
• 别名: 1-[2-({[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}amino)ethyl]-2-piperidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0363873
• LogD (pH = 7.4): 2.5742536
• Log P: 4.02463
• 摩尔折射率: 128.9518 cm^3
• 极化性: 46.856155 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.56
• LOG S: -4.96
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7