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

• ChemBase编号: 366583
• 分子式: C21H25N5
• 平均质量: 347.4567
• 单一同位素质量: 347.21099583
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(c1c3c(ncc1)cccc3)CC2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)c1ccnc3c1cccc3)nc[nH]2
• InChI: InChI=1S/C21H25N5/c1-2-26-12-8-18-20(24-15-23-18)21(26)9-13-25(14-10-21)19-7-11-22-17-6-4-3-5-16(17)19/h3-7,11,15H,2,8-10,12-14H2,1H3,(H,23,24)
• InChIKey: RLFWRGNTRWGYLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955424
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.323829
• LogD (pH = 7.4): 0.8869992
• Log P: 2.2693686
• 摩尔折射率: 104.9901 cm^3
• 极化性: 41.085594 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.76
• LOG S: -3.08
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 2