N-[3-(3-chlorophenyl)phenyl]-1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 363058
• 分子式: C24H27ClN4O
• 平均质量: 422.95038
• 单一同位素质量: 422.18733918
• SMILES: c1(c(n(nc1)C)C)CN1CCC(C(=O)Nc2cc(c3cc(Cl)ccc3)ccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1cnn(c1C)C)Nc1cccc(c1)c1cccc(c1)Cl
• InChI: InChI=1S/C24H27ClN4O/c1-17-21(15-26-28(17)2)16-29-11-9-18(10-12-29)24(30)27-23-8-4-6-20(14-23)19-5-3-7-22(25)13-19/h3-8,13-15,18H,9-12,16H2,1-2H3,(H,27,30)
• InChIKey: NRASGSNKFVBAOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-chlorophenyl)phenyl]-1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: N-[3-(3-chlorophenyl)phenyl]-1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidine-4-carboxamide
• 别名: N-(3'-chloro-3-biphenylyl)-1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.8863945
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5330722
• LogD (pH = 7.4): 3.3008268
• Log P: 4.3007464
• 摩尔折射率: 135.254 cm^3
• 极化性: 47.95425 Å^3
• 极化表面积: 50.16 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: 3.99
• LOG S: -6.18
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5