N-[4-(3-methylphenyl)phenyl]-1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperidine-4-carboxamide

• ChemBase编号: 317203
• 分子式: C26H32N4O
• 平均质量: 416.55848
• 单一同位素质量: 416.25761166
• SMILES: n1(ncc(c1)CN1CCC(C(=O)Nc2ccc(c3cc(ccc3)C)cc2)CC1)C(C)C
• Canonical SMILES: O=C(C1CCN(CC1)Cc1cnn(c1)C(C)C)Nc1ccc(cc1)c1cccc(c1)C
• InChI: InChI=1S/C26H32N4O/c1-19(2)30-18-21(16-27-30)17-29-13-11-23(12-14-29)26(31)28-25-9-7-22(8-10-25)24-6-4-5-20(3)15-24/h4-10,15-16,18-19,23H,11-14,17H2,1-3H3,(H,28,31)
• InChIKey: FNXJVQBMDKXLSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3-methylphenyl)phenyl]-1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperidine-4-carboxamide
• IUPAC传统名: 1-[(1-isopropylpyrazol-4-yl)methyl]-N-[4-(3-methylphenyl)phenyl]piperidine-4-carboxamide
• 别名: 1-[(1-isopropyl-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): 2.3278847
• LogD (pH = 7.4): 4.090734
• Log P: 4.783945
• 摩尔折射率: 139.5081 cm^3
• 极化性: 49.824703 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 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: -6.48
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5