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

• ChemBase编号: 602901
• 分子式: C20H21ClN4O
• 平均质量: 368.85994
• 单一同位素质量: 368.14038899
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)Cl)CN1CCN(Cc2cnccc2)CC1
• Canonical SMILES: Clc1ccc2c(c1)[nH]c(=O)c(c2)CN1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C20H21ClN4O/c21-18-4-3-16-10-17(20(26)23-19(16)11-18)14-25-8-6-24(7-9-25)13-15-2-1-5-22-12-15/h1-5,10-12H,6-9,13-14H2,(H,23,26)
• InChIKey: DQPJUQUOSJHEFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.278235
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.09842249
• LogD (pH = 7.4): 1.8318186
• Log P: 2.3786333
• 摩尔折射率: 106.4484 cm^3
• 极化性: 40.078365 Å^3
• 极化表面积: 48.47 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: 1
• Log P: 1.95
• LOG S: -2.25
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4