3-chloro-5-(4-methyl-3-phenylpiperazine-1-carbonyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 557554
• 分子式: C17H18ClN3O2
• 平均质量: 331.79672
• 单一同位素质量: 331.10875451
• SMILES: c1(C(=O)N2CC(N(CC2)C)c2ccccc2)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: CN1CCN(CC1c1ccccc1)C(=O)c1c[nH]c(=O)c(c1)Cl
• InChI: InChI=1S/C17H18ClN3O2/c1-20-7-8-21(11-15(20)12-5-3-2-4-6-12)17(23)13-9-14(18)16(22)19-10-13/h2-6,9-10,15H,7-8,11H2,1H3,(H,19,22)
• InChIKey: UFGAVXMLLXKJRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-5-(4-methyl-3-phenylpiperazine-1-carbonyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-chloro-5-(4-methyl-3-phenylpiperazine-1-carbonyl)-1H-pyridin-2-one
• 别名: 3-chloro-5-[(4-methyl-3-phenylpiperazin-1-yl)carbonyl]pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.245887
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.23632273
• LogD (pH = 7.4): 1.1973269
• Log P: 1.3844707
• 摩尔折射率: 90.7843 cm^3
• 极化性: 34.43697 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.26
• LOG S: -3.15
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2