1-(1'-{[4-(methylsulfanyl)phenyl]methyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl)ethan-1-one

• ChemBase编号: 656129
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)C)CCN(CC2)Cc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)CN1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C
• InChI: InChI=1S/C20H26N4OS/c1-15(25)24-10-7-18-19(22-14-21-18)20(24)8-11-23(12-9-20)13-16-3-5-17(26-2)6-4-16/h3-6,14H,7-13H2,1-2H3,(H,21,22)
• InChIKey: HWBDDVLQFZYACX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1'-{[4-(methylsulfanyl)phenyl]methyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl)ethan-1-one
• IUPAC传统名: 1-(1'-{[4-(methylsulfanyl)phenyl]methyl}-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl)ethanone
• 别名: 5-acetyl-1'-[4-(methylthio)benzyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.350002
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2722672
• LogD (pH = 7.4): 0.7091405
• Log P: 1.4433705
• 摩尔折射率: 107.4644 cm^3
• 极化性: 41.305542 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: 1.5
• LOG S: -3.18
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3