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

• ChemBase编号: 772999
• 分子式: C25H30N4O
• 平均质量: 402.5319
• 单一同位素质量: 402.2419616
• SMILES: c1(c(n(nc1)C)C)CN1CCC(C(=O)Nc2ccc(c3cc(ccc3)C)cc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1cnn(c1C)C)Nc1ccc(cc1)c1cccc(c1)C
• InChI: InChI=1S/C25H30N4O/c1-18-5-4-6-22(15-18)20-7-9-24(10-8-20)27-25(30)21-11-13-29(14-12-21)17-23-16-26-28(3)19(23)2/h4-10,15-16,21H,11-14,17H2,1-3H3,(H,27,30)
• InChIKey: IESCQMDZKYBHSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.993885
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4402918
• LogD (pH = 7.4): 3.207824
• Log P: 4.210123
• 摩尔折射率: 135.4904 cm^3
• 极化性: 47.89691 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: 3.73
• LOG S: -6.06
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5