1-{[5-methyl-2-(thiophen-3-yl)-1,3-oxazol-4-yl]methyl}-4-phenylpiperidine

• ChemBase编号: 731100
• 分子式: C20H22N2OS
• 平均质量: 338.46648
• 单一同位素质量: 338.14528433
• SMILES: c1(nc(c(o1)C)CN1CCC(CC1)c1ccccc1)c1cscc1
• Canonical SMILES: Cc1oc(nc1CN1CCC(CC1)c1ccccc1)c1cscc1
• InChI: InChI=1S/C20H22N2OS/c1-15-19(21-20(23-15)18-9-12-24-14-18)13-22-10-7-17(8-11-22)16-5-3-2-4-6-16/h2-6,9,12,14,17H,7-8,10-11,13H2,1H3
• InChIKey: OJBNGXBDQXKKOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6322702
• LogD (pH = 7.4): 3.405295
• Log P: 4.2139688
• 摩尔折射率: 108.9306 cm^3
• 极化性: 38.384205 Å^3
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.49
• LOG S: -4.96
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 4