{2-[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-1,3-thiazol-4-yl}methanol

• ChemBase编号: 622225
• 分子式: C18H24N2O2S
• 平均质量: 332.46036
• 单一同位素质量: 332.15584902
• SMILES: c1(nc(cs1)CO)N1CC(CCc2ccccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1scc(n1)CO)CCc1ccccc1
• InChI: InChI=1S/C18H24N2O2S/c21-11-16-12-23-17(19-16)20-10-4-8-18(13-20,14-22)9-7-15-5-2-1-3-6-15/h1-3,5-6,12,21-22H,4,7-11,13-14H2
• InChIKey: SDUGMJJWULAIIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-1,3-thiazol-4-yl}methanol
• IUPAC传统名: {2-[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-1,3-thiazol-4-yl}methanol
• 别名: {2-[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-1,3-thiazol-4-yl}methanol

理论计算性质

JChem

• Acid pKa: 13.955432
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0737534
• LogD (pH = 7.4): 3.0739617
• Log P: 3.0739646
• 摩尔折射率: 93.5454 cm^3
• 极化性: 35.836895 Å^3
• 极化表面积: 56.59 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: 3
• 质子供体: 2
• Log P: 1.48
• LOG S: -2.89
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6