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

• ChemBase编号: 601032
• 分子式: C19H22N2O2S2
• 平均质量: 374.52018
• 单一同位素质量: 374.11226995
• SMILES: c1(nc(c(o1)C)CN1CCC(C(c2sccc2)O)CC1)c1cscc1
• Canonical SMILES: OC(c1cccs1)C1CCN(CC1)Cc1nc(oc1C)c1ccsc1
• InChI: InChI=1S/C19H22N2O2S2/c1-13-16(20-19(23-13)15-6-10-24-12-15)11-21-7-4-14(5-8-21)18(22)17-3-2-9-25-17/h2-3,6,9-10,12,14,18,22H,4-5,7-8,11H2,1H3
• InChIKey: NNNSBCXAYMNYKU-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}piperidin-4-yl)(thiophen-2-yl)methanol
• IUPAC传统名: (1-{[5-methyl-2-(thiophen-3-yl)-1,3-oxazol-4-yl]methyl}piperidin-4-yl)(thiophen-2-yl)methanol
• 别名: (1-{[5-methyl-2-(3-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): 1.5722357
• LogD (pH = 7.4): 3.1420224
• Log P: 3.4185612
• 摩尔折射率: 111.86 cm^3
• 极化性: 39.57295 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: 2.91
• LOG S: -4.29
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 5