1'-(8-chloroquinolin-2-yl)-5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 359847
• 分子式: C21H24ClN5
• 平均质量: 381.90176
• 单一同位素质量: 381.17202347
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(c1nc3c(Cl)cccc3cc1)CC2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)c1ccc3c(n1)c(Cl)ccc3)nc[nH]2
• InChI: InChI=1S/C21H24ClN5/c1-2-27-11-8-17-20(24-14-23-17)21(27)9-12-26(13-10-21)18-7-6-15-4-3-5-16(22)19(15)25-18/h3-7,14H,2,8-13H2,1H3,(H,23,24)
• InChIKey: KFYUJVAKBRJXDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(8-chloroquinolin-2-yl)-5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-(8-chloroquinolin-2-yl)-5-ethyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-(8-chloroquinolin-2-yl)-5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

Provided by Chembridge

• Log P: 1.93
• LOG S: -2.62
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 1

JChem

• 摩尔折射率: 110.1084 cm^3
• 极化性: 42.939648 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 12.955417
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4072819
• LogD (pH = 7.4): 2.924107
• Log P: 3.467871