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

• ChemBase编号: 598092
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(C(=O)c1c3c(ncc1)cccc3)CC2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)c1ccnc3c1cccc3)nc[nH]2
• InChI: InChI=1S/C22H25N5O/c1-2-27-12-8-19-20(25-15-24-19)22(27)9-13-26(14-10-22)21(28)17-7-11-23-18-6-4-3-5-16(17)18/h3-7,11,15H,2,8-10,12-14H2,1H3,(H,24,25)
• InChIKey: SJIPLJLRWQKGOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955416
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.49144578
• LogD (pH = 7.4): 0.9865626
• Log P: 1.4593173
• 摩尔折射率: 109.4333 cm^3
• 极化性: 42.75931 Å^3
• 极化表面积: 65.12 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: 4
• 质子供体: 1
• Log P: 1.24
• LOG S: -3.0
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 2