4,6-dimethyl-3-{4-[2-(pyridin-4-yl)ethyl]piperazine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 430137
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1CCN(CC1)CCc1ccncc1
• Canonical SMILES: Cc1cc(C)c(c(=O)[nH]1)C(=O)N1CCN(CC1)CCc1ccncc1
• InChI: InChI=1S/C19H24N4O2/c1-14-13-15(2)21-18(24)17(14)19(25)23-11-9-22(10-12-23)8-5-16-3-6-20-7-4-16/h3-4,6-7,13H,5,8-12H2,1-2H3,(H,21,24)
• InChIKey: JCZSPBURSCCOIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-3-{4-[2-(pyridin-4-yl)ethyl]piperazine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 4,6-dimethyl-3-{4-[2-(pyridin-4-yl)ethyl]piperazine-1-carbonyl}-1H-pyridin-2-one
• 别名: 4,6-dimethyl-3-{[4-(2-pyridin-4-ylethyl)piperazin-1-yl]carbonyl}pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 11.033975
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2098699
• LogD (pH = 7.4): 0.19538608
• Log P: 0.33252996
• 摩尔折射率: 99.0971 cm^3
• 极化性: 37.136734 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: 0.59
• LOG S: -0.89
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4