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

• ChemBase编号: 468188
• 分子式: C25H29ClN4O
• 平均质量: 436.97696
• 单一同位素质量: 436.20298925
• SMILES: c1(c(n(nc1C)C)Cl)CN1CCC(C(=O)Nc2ccc(c3cc(ccc3)C)cc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1c(C)nn(c1Cl)C)Nc1ccc(cc1)c1cccc(c1)C
• InChI: InChI=1S/C25H29ClN4O/c1-17-5-4-6-21(15-17)19-7-9-22(10-8-19)27-25(31)20-11-13-30(14-12-20)16-23-18(2)28-29(3)24(23)26/h4-10,15,20H,11-14,16H2,1-3H3,(H,27,31)
• InChIKey: SBXPKDVJDRINSJ-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-[4-(3-methylphenyl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N-[4-(3-methylphenyl)phenyl]piperidine-4-carboxamide
• 别名: 1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-(3'-methyl-4-biphenylyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.993884
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4697616
• LogD (pH = 7.4): 4.1070623
• Log P: 4.4609876
• 摩尔折射率: 139.7381 cm^3
• 极化性: 49.75821 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: 4.66
• LOG S: -6.57
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5