8-chloro-2-({4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}methyl)quinoline

• ChemBase编号: 534521
• 分子式: C19H22ClN5
• 平均质量: 355.86448
• 单一同位素质量: 355.15637341
• SMILES: c1(n(ccn1)C)CN1CCN(Cc2nc3c(Cl)cccc3cc2)CC1
• Canonical SMILES: Cn1ccnc1CN1CCN(CC1)Cc1ccc2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C19H22ClN5/c1-23-8-7-21-18(23)14-25-11-9-24(10-12-25)13-16-6-5-15-3-2-4-17(20)19(15)22-16/h2-8H,9-14H2,1H3
• InChIKey: CTKZPTNGCBYOTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-chloro-2-({4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}methyl)quinoline
• IUPAC传统名: 8-chloro-2-({4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl}methyl)quinoline
• 别名: 8-chloro-2-({4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}methyl)quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2577509
• LogD (pH = 7.4): 2.446104
• Log P: 2.507779
• 摩尔折射率: 100.6458 cm^3
• 极化性: 40.38013 Å^3
• 极化表面积: 37.19 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: 0
• Log P: 1.17
• LOG S: -1.79
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4