1-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-N-[4-(3-methylphenyl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 457552
• 分子式: C28H36N4O
• 平均质量: 444.61164
• 单一同位素质量: 444.28891179
• SMILES: c1(c(n(nc1C)C(C)C)C)CN1CCC(C(=O)Nc2ccc(c3cc(ccc3)C)cc2)CC1
• Canonical SMILES: Cc1cccc(c1)c1ccc(cc1)NC(=O)C1CCN(CC1)Cc1c(C)nn(c1C)C(C)C
• InChI: InChI=1S/C28H36N4O/c1-19(2)32-22(5)27(21(4)30-32)18-31-15-13-24(14-16-31)28(33)29-26-11-9-23(10-12-26)25-8-6-7-20(3)17-25/h6-12,17,19,24H,13-16,18H2,1-5H3,(H,29,33)
• InChIKey: WJVVWTZEFVJZHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-N-[4-(3-methylphenyl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]-N-[4-(3-methylphenyl)phenyl]piperidine-4-carboxamide
• 别名: 1-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(3'-methyl-4-biphenylyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.993886
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2910676
• LogD (pH = 7.4): 4.0519996
• Log P: 5.1148763
• 摩尔折射率: 149.2493 cm^3
• 极化性: 53.3524 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.79
• LOG S: -7.17
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5