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

• ChemBase编号: 548944
• 分子式: C21H25ClN4
• 平均质量: 368.903
• 单一同位素质量: 368.1767745
• SMILES: n1(c(ncc1)C)CCC1N(Cc2nc3c(Cl)cccc3cc2)CCCC1
• Canonical SMILES: Clc1cccc2c1nc(cc2)CN1CCCCC1CCn1ccnc1C
• InChI: InChI=1S/C21H25ClN4/c1-16-23-11-14-25(16)13-10-19-6-2-3-12-26(19)15-18-9-8-17-5-4-7-20(22)21(17)24-18/h4-5,7-9,11,14,19H,2-3,6,10,12-13,15H2,1H3
• InChIKey: OHMXVHRQDSWSLY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.81784844
• LogD (pH = 7.4): 3.0670452
• Log P: 3.7578983
• 摩尔折射率: 105.8634 cm^3
• 极化性: 42.46966 Å^3
• 极化表面积: 33.95 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: 3
• 质子供体: 0
• Log P: 2.77
• LOG S: -3.25
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5