3-{[3-(hydroxymethyl)-4-methylpiperazin-1-yl]methyl}-7-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 423622
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)C)CN1CC(N(CC1)C)CO
• Canonical SMILES: OCC1CN(CCN1C)Cc1cc2ccc(cc2[nH]c1=O)C
• InChI: InChI=1S/C17H23N3O2/c1-12-3-4-13-8-14(17(22)18-16(13)7-12)9-20-6-5-19(2)15(10-20)11-21/h3-4,7-8,15,21H,5-6,9-11H2,1-2H3,(H,18,22)
• InChIKey: KPBCHAPWKOMLRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(hydroxymethyl)-4-methylpiperazin-1-yl]methyl}-7-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[3-(hydroxymethyl)-4-methylpiperazin-1-yl]methyl}-7-methyl-1H-quinolin-2-one
• 别名: 3-{[3-(hydroxymethyl)-4-methylpiperazin-1-yl]methyl}-7-methylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.546345
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4721129
• LogD (pH = 7.4): 0.30247054
• Log P: 1.1508743
• 摩尔折射率: 90.1916 cm^3
• 极化性: 33.7488 Å^3
• 极化表面积: 55.81 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: 4
• 质子供体: 2
• Log P: 1.32
• LOG S: -2.52
• 极化表面积: 59.57 Å^2
• 可自由旋转的化学键: 3