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

• ChemBase编号: 735490
• 分子式: C18H25N3S
• 平均质量: 315.4762
• 单一同位素质量: 315.17691882
• SMILES: N1(Cc2ccc(SC)cc2)C(CCn2cncc2)CCCC1
• Canonical SMILES: CSc1ccc(cc1)CN1CCCCC1CCn1cncc1
• InChI: InChI=1S/C18H25N3S/c1-22-18-7-5-16(6-8-18)14-21-11-3-2-4-17(21)9-12-20-13-10-19-15-20/h5-8,10,13,15,17H,2-4,9,11-12,14H2,1H3
• InChIKey: NTIMWRHCJVNKBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.09903489
• LogD (pH = 7.4): 1.7525307
• Log P: 3.4198797
• 摩尔折射率: 95.9777 cm^3
• 极化性: 37.09221 Å^3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.07
• LOG S: -3.11
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 6