5-methyl-1'-[2-(methylsulfanyl)benzoyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 752305
• 分子式: C19H24N4OS
• 平均质量: 356.48506
• 单一同位素质量: 356.16708241
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(C(=O)c1c(SC)cccc1)CC2
• Canonical SMILES: CSc1ccccc1C(=O)N1CCC2(CC1)N(C)CCc1c2nc[nH]1
• InChI: InChI=1S/C19H24N4OS/c1-22-10-7-15-17(21-13-20-15)19(22)8-11-23(12-9-19)18(24)14-5-3-4-6-16(14)25-2/h3-6,13H,7-12H2,1-2H3,(H,20,21)
• InChIKey: JDPBYYNOGZCNEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1'-[2-(methylsulfanyl)benzoyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-methyl-1'-[2-(methylsulfanyl)benzoyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-methyl-1'-[2-(methylthio)benzoyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.95562
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.15063025
• LogD (pH = 7.4): 1.2407323
• Log P: 1.5730718
• 摩尔折射率: 103.5223 cm^3
• 极化性: 39.176186 Å^3
• 极化表面积: 52.23 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: 1.29
• LOG S: -2.9
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2