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

• ChemBase编号: 624322
• 分子式: C19H23ClN6
• 平均质量: 370.87912
• 单一同位素质量: 370.16727245
• SMILES: n1n(cc(n1)CNC)C1CCN(Cc2nc3c(Cl)cccc3cc2)CC1
• Canonical SMILES: CNCc1nnn(c1)C1CCN(CC1)Cc1ccc2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C19H23ClN6/c1-21-11-16-13-26(24-23-16)17-7-9-25(10-8-17)12-15-6-5-14-3-2-4-18(20)19(14)22-15/h2-6,13,17,21H,7-12H2,1H3
• InChIKey: GZBMQTIMMNGZGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-{1-[(8-chloroquinolin-2-yl)methyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methyl](methyl)amine
• IUPAC传统名: [(1-{1-[(8-chloroquinolin-2-yl)methyl]piperidin-4-yl}-1,2,3-triazol-4-yl)methyl](methyl)amine
• 别名: 1-(1-{1-[(8-chloro-2-quinolinyl)methyl]-4-piperidinyl}-1H-1,2,3-triazol-4-yl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7188257
• LogD (pH = 7.4): 1.3759929
• Log P: 2.254501
• 摩尔折射率: 114.3118 cm^3
• 极化性: 41.327133 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.35
• LOG S: -2.05
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5