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

• ChemBase编号: 721508
• 分子式: C19H24N4OS
• 平均质量: 356.48506
• 单一同位素质量: 356.16708241
• SMILES: n1c(c(oc1c1sccc1)C)CN1C(CCn2cncc2)CCCC1
• Canonical SMILES: Cc1oc(nc1CN1CCCCC1CCn1cncc1)c1cccs1
• InChI: InChI=1S/C19H24N4OS/c1-15-17(21-19(24-15)18-6-4-12-25-18)13-23-9-3-2-5-16(23)7-10-22-11-8-20-14-22/h4,6,8,11-12,14,16H,2-3,5,7,9-10,13H2,1H3
• InChIKey: VMEVWKVACZYXPF-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-2-yl)-1,3-oxazol-4-yl]methyl}piperidine
• IUPAC传统名: 2-[2-(imidazol-1-yl)ethyl]-1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidine
• 别名: 2-[2-(1H-imidazol-1-yl)ethyl]-1-{[5-methyl-2-(2-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): -4.776568E-4
• LogD (pH = 7.4): 1.9641392
• Log P: 2.8165054
• 摩尔折射率: 110.5472 cm^3
• 极化性: 38.87794 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: 4
• 质子供体: 0
• Log P: 2.79
• LOG S: -3.17
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6