3-[4-(4-benzyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-2,6-dimethyl-1,4-dihydropyridin-4-one

• ChemBase编号: 384536
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: c1(c([nH]c(cc1=O)C)C)C(=O)N1CCC(c2c(cn[nH]2)Cc2ccccc2)CC1
• Canonical SMILES: O=c1cc(C)[nH]c(c1C(=O)N1CCC(CC1)c1[nH]ncc1Cc1ccccc1)C
• InChI: InChI=1S/C23H26N4O2/c1-15-12-20(28)21(16(2)25-15)23(29)27-10-8-18(9-11-27)22-19(14-24-26-22)13-17-6-4-3-5-7-17/h3-7,12,14,18H,8-11,13H2,1-2H3,(H,24,26)(H,25,28)
• InChIKey: JXBULEIWSUVMNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(4-benzyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-2,6-dimethyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 3-[4-(4-benzyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]-2,6-dimethyl-1H-pyridin-4-one
• 别名: 3-{[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-2,6-dimethylpyridin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 11.782963
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4146423
• LogD (pH = 7.4): 2.4147456
• Log P: 2.4147644
• 摩尔折射率: 117.1092 cm^3
• 极化性: 42.908607 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.92
• LOG S: -3.69
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 4