(2-{4-[(3-chloropyridin-4-yl)methyl]piperazin-1-yl}quinolin-3-yl)methanol

• ChemBase编号: 374633
• 分子式: C20H21ClN4O
• 平均质量: 368.85994
• 单一同位素质量: 368.14038899
• SMILES: c1(nc2c(cc1CO)cccc2)N1CCN(Cc2c(Cl)cncc2)CC1
• Canonical SMILES: OCc1cc2ccccc2nc1N1CCN(CC1)Cc1ccncc1Cl
• InChI: InChI=1S/C20H21ClN4O/c21-18-12-22-6-5-16(18)13-24-7-9-25(10-8-24)20-17(14-26)11-15-3-1-2-4-19(15)23-20/h1-6,11-12,26H,7-10,13-14H2
• InChIKey: OSCKJMGODCHXHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{4-[(3-chloropyridin-4-yl)methyl]piperazin-1-yl}quinolin-3-yl)methanol
• IUPAC传统名: (2-{4-[(3-chloropyridin-4-yl)methyl]piperazin-1-yl}quinolin-3-yl)methanol
• 别名: (2-{4-[(3-chloropyridin-4-yl)methyl]piperazin-1-yl}quinolin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 14.649444
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9786947
• LogD (pH = 7.4): 2.9749312
• Log P: 3.024017
• 摩尔折射率: 104.8479 cm^3
• 极化性: 41.11628 Å^3
• 极化表面积: 52.49 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: 0.76
• LOG S: -1.53
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4