1-methyl-3-(3-phenylpiperazine-1-carbonyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 676888
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)C(=O)N1CC(NCC1)c1ccccc1
• Canonical SMILES: O=C(c1cc2ccccc2n(c1=O)C)N1CCNC(C1)c1ccccc1
• InChI: InChI=1S/C21H21N3O2/c1-23-19-10-6-5-9-16(19)13-17(20(23)25)21(26)24-12-11-22-18(14-24)15-7-3-2-4-8-15/h2-10,13,18,22H,11-12,14H2,1H3
• InChIKey: QLYHXLQQJFLFPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2309034
• LogD (pH = 7.4): 1.720807
• Log P: 1.9371729
• 摩尔折射率: 101.1232 cm^3
• 极化性: 38.79868 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: 1.77
• LOG S: -3.25
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 2