7-methyl-3-[(2-methyl-3-oxo-4-phenylpiperazin-1-yl)methyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 608006
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)C)CN1C(C(=O)N(CC1)c1ccccc1)C
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(=O)c(c2)CN1CCN(C(=O)C1C)c1ccccc1
• InChI: InChI=1S/C22H23N3O2/c1-15-8-9-17-13-18(21(26)23-20(17)12-15)14-24-10-11-25(22(27)16(24)2)19-6-4-3-5-7-19/h3-9,12-13,16H,10-11,14H2,1-2H3,(H,23,26)
• InChIKey: OHABMFFHRZUTAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-3-[(2-methyl-3-oxo-4-phenylpiperazin-1-yl)methyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-methyl-3-[(2-methyl-3-oxo-4-phenylpiperazin-1-yl)methyl]-1H-quinolin-2-one
• 别名: 7-methyl-3-[(2-methyl-3-oxo-4-phenylpiperazin-1-yl)methyl]quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.559283
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3827286
• LogD (pH = 7.4): 3.0847113
• Log P: 3.10768
• 摩尔折射率: 108.1817 cm^3
• 极化性: 40.556297 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: 3.68
• LOG S: -4.98
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3