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

• ChemBase编号: 455814
• 分子式: C24H28N4O
• 平均质量: 388.50532
• 单一同位素质量: 388.22631154
• SMILES: c1(cn(nc1)C)CN1CCC(C(=O)Nc2ccc(c3cc(ccc3)C)cc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1cnn(c1)C)Nc1ccc(cc1)c1cccc(c1)C
• InChI: InChI=1S/C24H28N4O/c1-18-4-3-5-22(14-18)20-6-8-23(9-7-20)26-24(29)21-10-12-28(13-11-21)17-19-15-25-27(2)16-19/h3-9,14-16,21H,10-13,17H2,1-2H3,(H,26,29)
• InChIKey: QSFNEQAGYDFDMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-[4-(3-methylphenyl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: N-[4-(3-methylphenyl)phenyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine-4-carboxamide
• 别名: N-(3'-methyl-4-biphenylyl)-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-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): 1.4258573
• LogD (pH = 7.4): 3.1990092
• Log P: 4.010562
• 摩尔折射率: 130.3407 cm^3
• 极化性: 46.1323 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: 3.51
• LOG S: -5.64
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5