3-(4-methyl-3-phenylpiperazine-1-carbonyl)-6-(propan-2-yl)-1,2-dihydropyridin-2-one

• ChemBase编号: 764672
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(C(=O)N2CC(N(CC2)C)c2ccccc2)c(=O)[nH]c(cc1)C(C)C
• Canonical SMILES: CN1CCN(CC1c1ccccc1)C(=O)c1ccc([nH]c1=O)C(C)C
• InChI: InChI=1S/C20H25N3O2/c1-14(2)17-10-9-16(19(24)21-17)20(25)23-12-11-22(3)18(13-23)15-7-5-4-6-8-15/h4-10,14,18H,11-13H2,1-3H3,(H,21,24)
• InChIKey: KWOXHJCWPXYTAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-3-phenylpiperazine-1-carbonyl)-6-(propan-2-yl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-isopropyl-3-(4-methyl-3-phenylpiperazine-1-carbonyl)-1H-pyridin-2-one
• 别名: 6-isopropyl-3-[(4-methyl-3-phenylpiperazin-1-yl)carbonyl]pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.69379
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.34457782
• LogD (pH = 7.4): 1.7834466
• Log P: 1.9654422
• 摩尔折射率: 100.8828 cm^3
• 极化性: 38.11099 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.54
• LOG S: -2.99
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3