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

• ChemBase编号: 338369
• 分子式: C24H26ClFN4O
• 平均质量: 440.9408432
• 单一同位素质量: 440.17791737
• SMILES: c1(c(n(nc1C)C)Cl)CN1CCC(C(=O)Nc2cc(c3cc(F)ccc3)ccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1c(C)nn(c1Cl)C)Nc1cccc(c1)c1cccc(c1)F
• InChI: InChI=1S/C24H26ClFN4O/c1-16-22(23(25)29(2)28-16)15-30-11-9-17(10-12-30)24(31)27-21-8-4-6-19(14-21)18-5-3-7-20(26)13-18/h3-8,13-14,17H,9-12,15H2,1-2H3,(H,27,31)
• InChIKey: GCYGWTKFJQNNMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.884967
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.101392
• LogD (pH = 7.4): 3.7377055
• Log P: 4.090268
• 摩尔折射率: 134.9133 cm^3
• 极化性: 47.63008 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: 4.35
• LOG S: -6.37
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5