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

• ChemBase编号: 559316
• 分子式: C22H24FN3O
• 平均质量: 365.4438632
• 单一同位素质量: 365.19034062
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)C)CN1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(=O)c(c2)CN1CCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C22H24FN3O/c1-16-5-6-18-13-19(22(27)24-21(18)11-16)15-26-9-7-25(8-10-26)14-17-3-2-4-20(23)12-17/h2-6,11-13H,7-10,14-15H2,1H3,(H,24,27)
• InChIKey: ZAACZUNHCXCBRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.559471
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3299067
• LogD (pH = 7.4): 3.0701308
• Log P: 3.6483843
• 摩尔折射率: 109.0581 cm^3
• 极化性: 40.529648 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.36
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 4