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

• ChemBase编号: 840376
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: c1(nc(c(o1)C)CN1CCC(CCn2nccc2)CC1)c1c(ccs1)C
• Canonical SMILES: Cc1oc(nc1CN1CCC(CC1)CCn1cccn1)c1sccc1C
• InChI: InChI=1S/C20H26N4OS/c1-15-7-13-26-19(15)20-22-18(16(2)25-20)14-23-10-4-17(5-11-23)6-12-24-9-3-8-21-24/h3,7-9,13,17H,4-6,10-12,14H2,1-2H3
• InChIKey: UEGBPDBILDVFFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2395074
• LogD (pH = 7.4): 2.9707253
• Log P: 3.5178652
• 摩尔折射率: 126.8907 cm^3
• 极化性: 40.627045 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: 3.32
• LOG S: -3.73
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6