3-{[4-(3-hydroxypropyl)piperazin-1-yl]methyl}-7-methoxy-1,2-dihydroquinolin-2-one

• ChemBase编号: 765252
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)OC)CN1CCN(CC1)CCCO
• Canonical SMILES: OCCCN1CCN(CC1)Cc1cc2ccc(cc2[nH]c1=O)OC
• InChI: InChI=1S/C18H25N3O3/c1-24-16-4-3-14-11-15(18(23)19-17(14)12-16)13-21-8-6-20(7-9-21)5-2-10-22/h3-4,11-12,22H,2,5-10,13H2,1H3,(H,19,23)
• InChIKey: XWPPYYSNUZYLAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(3-hydroxypropyl)piperazin-1-yl]methyl}-7-methoxy-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[4-(3-hydroxypropyl)piperazin-1-yl]methyl}-7-methoxy-1H-quinolin-2-one
• 别名: 3-{[4-(3-hydroxypropyl)piperazin-1-yl]methyl}-7-methoxyquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.196495
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.302772
• LogD (pH = 7.4): -0.53615475
• Log P: 0.47997424
• 摩尔折射率: 96.8088 cm^3
• 极化性: 36.34419 Å^3
• 极化表面积: 65.04 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: 5
• 质子供体: 2
• Log P: 0.3
• LOG S: -3.18
• 极化表面积: 68.8 Å^2
• 可自由旋转的化学键: 6