2-[2-(1H-imidazol-1-yl)ethyl]-1-{[5-methyl-2-(thiophen-3-yl)-1,3-oxazol-4-yl]methyl}piperidine

• ChemBase编号: 829290
• 分子式: C19H24N4OS
• 平均质量: 356.48506
• 单一同位素质量: 356.16708241
• SMILES: c1(nc(c(o1)C)CN1C(CCn2cncc2)CCCC1)c1cscc1
• Canonical SMILES: Cc1oc(nc1CN1CCCCC1CCn1cncc1)c1cscc1
• InChI: InChI=1S/C19H24N4OS/c1-15-18(21-19(24-15)16-6-11-25-13-16)12-23-8-3-2-4-17(23)5-9-22-10-7-20-14-22/h6-7,10-11,13-14,17H,2-5,8-9,12H2,1H3
• InChIKey: SPJGISMCBUWCBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1H-imidazol-1-yl)ethyl]-1-{[5-methyl-2-(thiophen-3-yl)-1,3-oxazol-4-yl]methyl}piperidine
• IUPAC传统名: 2-[2-(imidazol-1-yl)ethyl]-1-{[5-methyl-2-(thiophen-3-yl)-1,3-oxazol-4-yl]methyl}piperidine
• 别名: 2-[2-(1H-imidazol-1-yl)ethyl]-1-{[5-methyl-2-(3-thienyl)-1,3-oxazol-4-yl]methyl}piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.18518163
• LogD (pH = 7.4): 1.776489
• Log P: 2.8197992
• 摩尔折射率: 110.7631 cm^3
• 极化性: 38.870518 Å^3
• 极化表面积: 47.09 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: 5
• 质子供体: 0
• Log P: 3.2
• LOG S: -3.29
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6