6-methyl-3-[(3-phenylpiperazin-1-yl)methyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 748944
• 分子式: C21H23N3O
• 平均质量: 333.42682
• 单一同位素质量: 333.18411237
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)C)CN1CC(NCC1)c1ccccc1
• Canonical SMILES: Cc1ccc2c(c1)cc(c(=O)[nH]2)CN1CCNC(C1)c1ccccc1
• InChI: InChI=1S/C21H23N3O/c1-15-7-8-19-17(11-15)12-18(21(25)23-19)13-24-10-9-22-20(14-24)16-5-3-2-4-6-16/h2-8,11-12,20,22H,9-10,13-14H2,1H3,(H,23,25)
• InChIKey: LJWIRYZWCSKINX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-3-[(3-phenylpiperazin-1-yl)methyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6-methyl-3-[(3-phenylpiperazin-1-yl)methyl]-1H-quinolin-2-one
• 别名: 6-methyl-3-[(3-phenylpiperazin-1-yl)methyl]quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.870946
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.033474434
• LogD (pH = 7.4): 1.6468539
• Log P: 3.1824014
• 摩尔折射率: 103.2172 cm^3
• 极化性: 39.071518 Å^3
• 极化表面积: 44.37 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: 2
• Log P: 3.32
• LOG S: -4.47
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 3