1-{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}piperidine-3-carboxamide

• ChemBase编号: 519010
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: c1(c(nn(c1)C)c1ccc(cc1)C1CCCCC1)CN1CC(C(=O)N)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)Cc1cn(nc1c1ccc(cc1)C1CCCCC1)C
• InChI: InChI=1S/C23H32N4O/c1-26-14-21(16-27-13-5-8-20(15-27)23(24)28)22(25-26)19-11-9-18(10-12-19)17-6-3-2-4-7-17/h9-12,14,17,20H,2-8,13,15-16H2,1H3,(H2,24,28)
• InChIKey: WXNICMUSOMAZTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-{[3-(4-cyclohexylphenyl)-1-methylpyrazol-4-yl]methyl}piperidine-3-carboxamide
• 别名: 1-{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.30665
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.66770774
• LogD (pH = 7.4): 2.215375
• Log P: 3.912643
• 摩尔折射率: 124.51 cm^3
• 极化性: 45.010403 Å^3
• 极化表面积: 64.15 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: 4.18
• LOG S: -3.7
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 5