3-{[4-(3-methoxypropyl)piperazin-1-yl]methyl}-6,8-dimethyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 597277
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2C)C)CN1CCN(CC1)CCCOC
• Canonical SMILES: COCCCN1CCN(CC1)Cc1cc2cc(C)cc(c2[nH]c1=O)C
• InChI: InChI=1S/C20H29N3O2/c1-15-11-16(2)19-17(12-15)13-18(20(24)21-19)14-23-8-6-22(7-9-23)5-4-10-25-3/h11-13H,4-10,14H2,1-3H3,(H,21,24)
• InChIKey: MTWNXYQBYFEBPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(3-methoxypropyl)piperazin-1-yl]methyl}-6,8-dimethyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[4-(3-methoxypropyl)piperazin-1-yl]methyl}-6,8-dimethyl-1H-quinolin-2-one
• 别名: 3-{[4-(3-methoxypropyl)piperazin-1-yl]methyl}-6,8-dimethylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.025818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.67283946
• LogD (pH = 7.4): 1.0506613
• Log P: 2.3076148
• 摩尔折射率: 105.1792 cm^3
• 极化性: 39.273735 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.43
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 6