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

• ChemBase编号: 817660
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: c1(c(=O)n(c(cc1)C)C)C(=O)N1CCC(c2c(cn[nH]2)Cc2ccccc2)CC1
• Canonical SMILES: O=C(c1ccc(n(c1=O)C)C)N1CCC(CC1)c1[nH]ncc1Cc1ccccc1
• InChI: InChI=1S/C23H26N4O2/c1-16-8-9-20(22(28)26(16)2)23(29)27-12-10-18(11-13-27)21-19(15-24-25-21)14-17-6-4-3-5-7-17/h3-9,15,18H,10-14H2,1-2H3,(H,24,25)
• InChIKey: UFQPCHBHNBPHRO-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]-1,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[4-(4-benzyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]-1,6-dimethylpyridin-2-one
• 别名: 3-{[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-1,6-dimethylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.830124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.179356
• LogD (pH = 7.4): 2.1794763
• Log P: 2.179478
• 摩尔折射率: 116.6157 cm^3
• 极化性: 42.908607 Å^3
• 极化表面积: 69.3 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: 1
• Log P: 2.1
• LOG S: -3.84
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 4