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

• ChemBase编号: 328059
• 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)CN1C(CC(=O)N)CCCC1
• Canonical SMILES: NC(=O)CC1CCCCN1Cc1cn(nc1c1ccc(cc1)C1CCCCC1)C
• InChI: InChI=1S/C24H34N4O/c1-27-16-21(17-28-14-6-5-9-22(28)15-23(25)29)24(26-27)20-12-10-19(11-13-20)18-7-3-2-4-8-18/h10-13,16,18,22H,2-9,14-15,17H2,1H3,(H2,25,29)
• InChIKey: KKCWQALGPKGGOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.405188
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9681389
• LogD (pH = 7.4): 2.366135
• Log P: 4.308754
• 摩尔折射率: 128.8783 cm^3
• 极化性: 46.856133 Å^3
• 极化表面积: 64.15 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: 3
• 质子供体: 1
• Log P: 3.63
• LOG S: -5.18
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 6