1-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-4-(piperidin-1-yl)piperidine-4-carboxamide

• ChemBase编号: 499356
• 分子式: C23H33N5O
• 平均质量: 395.54102
• 单一同位素质量: 395.2685107
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)C)C)CN1CCC(N2CCCCC2)(C(=O)N)CC1
• Canonical SMILES: NC(=O)C1(CCN(CC1)Cc1c[nH]nc1c1ccc(c(c1)C)C)N1CCCCC1
• InChI: InChI=1S/C23H33N5O/c1-17-6-7-19(14-18(17)2)21-20(15-25-26-21)16-27-12-8-23(9-13-27,22(24)29)28-10-4-3-5-11-28/h6-7,14-15H,3-5,8-13,16H2,1-2H3,(H2,24,29)(H,25,26)
• InChIKey: IRBOTPUNVSTQIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-4-(piperidin-1-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-4-(piperidin-1-yl)piperidine-4-carboxamide
• 别名: 1'-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-1,4'-bipiperidine-4'-carboxamide

理论计算性质

JChem

• Acid pKa: 14.496664
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4130721
• LogD (pH = 7.4): 1.2458035
• Log P: 3.0551052
• 摩尔折射率: 118.6744 cm^3
• 极化性: 46.537777 Å^3
• 极化表面积: 78.25 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: 2
• Log P: 2.89
• LOG S: -1.72
• 极化表面积: 78.25 Å^2
• 可自由旋转的化学键: 5