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

• ChemBase编号: 636644
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)C)CN1CCN(Cc2cc(O)ccc2)CC1
• Canonical SMILES: Oc1cccc(c1)CN1CCN(CC1)Cc1cc2cc(C)ccc2[nH]c1=O
• InChI: InChI=1S/C22H25N3O2/c1-16-5-6-21-18(11-16)13-19(22(27)23-21)15-25-9-7-24(8-10-25)14-17-3-2-4-20(26)12-17/h2-6,11-13,26H,7-10,14-15H2,1H3,(H,23,27)
• InChIKey: XPHMYFXJQQNJPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.431802
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8236211
• LogD (pH = 7.4): 2.570813
• Log P: 3.0270517
• 摩尔折射率: 110.8226 cm^3
• 极化性: 41.495014 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.13
• LOG S: -3.09
• 极化表面积: 59.57 Å^2
• 可自由旋转的化学键: 4