4-[(4-{2-[4-(methylsulfanyl)phenyl]-1H-imidazol-1-yl}piperidin-1-yl)methyl]pyridine

• ChemBase编号: 391847
• 分子式: C21H24N4S
• 平均质量: 364.50706
• 单一同位素质量: 364.17216779
• SMILES: c1(n(C2CCN(CC2)Cc2ccncc2)ccn1)c1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)c1nccn1C1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C21H24N4S/c1-26-20-4-2-18(3-5-20)21-23-12-15-25(21)19-8-13-24(14-9-19)16-17-6-10-22-11-7-17/h2-7,10-12,15,19H,8-9,13-14,16H2,1H3
• InChIKey: FWODKLLEKSXYJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-{2-[4-(methylsulfanyl)phenyl]-1H-imidazol-1-yl}piperidin-1-yl)methyl]pyridine
• IUPAC传统名: 4-[(4-{2-[4-(methylsulfanyl)phenyl]imidazol-1-yl}piperidin-1-yl)methyl]pyridine
• 别名: 4-[(4-{2-[4-(methylthio)phenyl]-1H-imidazol-1-yl}piperidin-1-yl)methyl]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.13254939
• LogD (pH = 7.4): 2.0226214
• Log P: 3.2650461
• 摩尔折射率: 119.6768 cm^3
• 极化性: 42.791508 Å^3
• 极化表面积: 33.95 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: 3
• 质子供体: 0
• Log P: 2.88
• LOG S: -2.01
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5