8-chloro-2-({4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}methyl)quinoline

• ChemBase编号: 465423
• 分子式: C19H22ClN5
• 平均质量: 355.86448
• 单一同位素质量: 355.15637341
• SMILES: c1(n(cnn1)C)CC1CCN(Cc2nc3c(Cl)cccc3cc2)CC1
• Canonical SMILES: Cn1cnnc1CC1CCN(CC1)Cc1ccc2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C19H22ClN5/c1-24-13-21-23-18(24)11-14-7-9-25(10-8-14)12-16-6-5-15-3-2-4-17(20)19(15)22-16/h2-6,13-14H,7-12H2,1H3
• InChIKey: BWZDMPVDZMAUKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-chloro-2-({4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}methyl)quinoline
• IUPAC传统名: 8-chloro-2-({4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}methyl)quinoline
• 别名: 8-chloro-2-({4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-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): 0.74281853
• LogD (pH = 7.4): 2.2556534
• Log P: 2.4839365
• 摩尔折射率: 101.6843 cm^3
• 极化性: 39.72986 Å^3
• 极化表面积: 46.84 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: 2.17
• LOG S: -2.64
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4