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

• ChemBase编号: 402878
• 分子式: C26H30N4O2
• 平均质量: 430.542
• 单一同位素质量: 430.23687622
• SMILES: n1n(cc(c1)CCC(=O)N1CCC(C(=O)Nc2ccc(c3cc(ccc3)C)cc2)CC1)C
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)CCc1cnn(c1)C)Nc1ccc(cc1)c1cccc(c1)C
• InChI: InChI=1S/C26H30N4O2/c1-19-4-3-5-23(16-19)21-7-9-24(10-8-21)28-26(32)22-12-14-30(15-13-22)25(31)11-6-20-17-27-29(2)18-20/h3-5,7-10,16-18,22H,6,11-15H2,1-2H3,(H,28,32)
• InChIKey: QPSQGEWJOFWEEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.993863
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7917883
• LogD (pH = 7.4): 3.7918901
• Log P: 3.7918916
• 摩尔折射率: 139.3222 cm^3
• 极化性: 49.463104 Å^3
• 极化表面积: 67.23 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 2.19
• LOG S: -6.82
• 极化表面积: 67.23 Å^2