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

• ChemBase编号: 653728
• 分子式: C19H22N2O2S2
• 平均质量: 374.52018
• 单一同位素质量: 374.11226995
• SMILES: n1c(oc(c1CN1CCC(C(c2sccc2)O)CC1)C)c1sccc1
• Canonical SMILES: Cc1oc(nc1CN1CCC(CC1)C(c1cccs1)O)c1cccs1
• InChI: InChI=1S/C19H22N2O2S2/c1-13-15(20-19(23-13)17-5-3-11-25-17)12-21-8-6-14(7-9-21)18(22)16-4-2-10-24-16/h2-5,10-11,14,18,22H,6-9,12H2,1H3
• InChIKey: SOIUGOLZUQNOBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.816769
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7368784
• LogD (pH = 7.4): 3.2121232
• Log P: 3.4152675
• 摩尔折射率: 111.6441 cm^3
• 极化性: 39.580284 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: 3.12
• LOG S: -4.28
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 5