3-{3-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine-1-carbonyl}-2-(methylsulfanyl)pyridine

• ChemBase编号: 754097
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: C(=O)(N1CC(Cn2c(ncc2)C)CCC1)c1c(nccc1)SC
• Canonical SMILES: CSc1ncccc1C(=O)N1CCCC(C1)Cn1ccnc1C
• InChI: InChI=1S/C17H22N4OS/c1-13-18-8-10-20(13)11-14-5-4-9-21(12-14)17(22)15-6-3-7-19-16(15)23-2/h3,6-8,10,14H,4-5,9,11-12H2,1-2H3
• InChIKey: GUFSIQPZTCUWAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine-1-carbonyl}-2-(methylsulfanyl)pyridine
• IUPAC传统名: 3-{3-[(2-methylimidazol-1-yl)methyl]piperidine-1-carbonyl}-2-(methylsulfanyl)pyridine
• 别名: 3-({3-[(2-methyl-1H-imidazol-1-yl)methyl]-1-piperidinyl}carbonyl)-2-(methylthio)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.80365777
• LogD (pH = 7.4): 1.572381
• Log P: 1.8165512
• 摩尔折射率: 94.3777 cm^3
• 极化性: 35.66377 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.83
• LOG S: -2.32
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4