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

• ChemBase编号: 473756
• 分子式: C16H22N2O2S
• 平均质量: 306.42308
• 单一同位素质量: 306.14019895
• SMILES: c1(nc(c(o1)C)CN1C(CCO)CCCC1)c1cscc1
• Canonical SMILES: OCCC1CCCCN1Cc1nc(oc1C)c1cscc1
• InChI: InChI=1S/C16H22N2O2S/c1-12-15(17-16(20-12)13-6-9-21-11-13)10-18-7-3-2-4-14(18)5-8-19/h6,9,11,14,19H,2-5,7-8,10H2,1H3
• InChIKey: BTXKGYDITJQTDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.924108
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.303819
• LogD (pH = 7.4): 1.4660174
• Log P: 2.2227702
• 摩尔折射率: 95.1149 cm^3
• 极化性: 33.164024 Å^3
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.68
• LOG S: -2.63
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 5