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

• ChemBase编号: 541138
• 分子式: C27H40N4O
• 平均质量: 436.6327
• 单一同位素质量: 436.32021192
• SMILES: c1(c(nn(c1)C)c1ccc(cc1)C1CCCCC1)CN1CCC(C(=O)N(CC)CC)CC1
• Canonical SMILES: CCN(C(=O)C1CCN(CC1)Cc1cn(nc1c1ccc(cc1)C1CCCCC1)C)CC
• InChI: InChI=1S/C27H40N4O/c1-4-31(5-2)27(32)24-15-17-30(18-16-24)20-25-19-29(3)28-26(25)23-13-11-22(12-14-23)21-9-7-6-8-10-21/h11-14,19,21,24H,4-10,15-18,20H2,1-3H3
• InChIKey: LKZUICJXMYMRPF-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}-N,N-diethylpiperidine-4-carboxamide
• IUPAC传统名: 1-{[3-(4-cyclohexylphenyl)-1-methylpyrazol-4-yl]methyl}-N,N-diethylpiperidine-4-carboxamide
• 别名: 1-{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-N,N-diethyl-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8552831
• LogD (pH = 7.4): 3.543701
• Log P: 4.9177036
• 摩尔折射率: 143.9546 cm^3
• 极化性: 52.393845 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 4.63
• LOG S: -5.53
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5