1-{5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(pyridin-4-ylsulfanyl)ethan-1-one

• ChemBase编号: 426309
• 分子式: C20H27N5OS
• 平均质量: 385.52628
• 单一同位素质量: 385.19363151
• SMILES: C12(c3c([nH]cn3)CCN1CCC)CCN(C(=O)CSc1ccncc1)CC2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)CSc1ccncc1)nc[nH]2
• InChI: InChI=1S/C20H27N5OS/c1-2-10-25-11-5-17-19(23-15-22-17)20(25)6-12-24(13-7-20)18(26)14-27-16-3-8-21-9-4-16/h3-4,8-9,15H,2,5-7,10-14H2,1H3,(H,22,23)
• InChIKey: PQLGAOFOXCUVEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(pyridin-4-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-{5-propyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(pyridin-4-ylsulfanyl)ethanone
• 别名: 5-propyl-1'-[(pyridin-4-ylthio)acetyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6321806
• LogD (pH = 7.4): 0.01815332
• Log P: 0.7437962
• 摩尔折射率: 109.614 cm^3
• 极化性: 42.17893 Å^3
• 极化表面积: 65.12 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: 4
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.43
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5