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

• ChemBase编号: 458527
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(C(=O)c1ccc(SC)cc1)CC2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)c1ccc(cc1)SC)nc[nH]2
• InChI: InChI=1S/C20H26N4OS/c1-3-24-11-8-17-18(22-14-21-17)20(24)9-12-23(13-10-20)19(25)15-4-6-16(26-2)7-5-15/h4-7,14H,3,8-13H2,1-2H3,(H,21,22)
• InChIKey: BXCAOEWNRNKEOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-1'-[4-(methylsulfanyl)benzoyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-ethyl-1'-[4-(methylsulfanyl)benzoyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-ethyl-1'-[4-(methylthio)benzoyl]-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: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.041248936
• LogD (pH = 7.4): 1.4424539
• Log P: 1.9298798
• 摩尔折射率: 108.2709 cm^3
• 极化性: 41.01341 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.59
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3