4-(hydroxymethyl)-1-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}piperidin-4-ol

• ChemBase编号: 827092
• 分子式: C17H22N2O3S
• 平均质量: 334.43318
• 单一同位素质量: 334.13511357
• SMILES: c1(ncc(s1)CN1CCC(CC1)(O)CO)c1cc(OC)ccc1
• Canonical SMILES: OCC1(O)CCN(CC1)Cc1cnc(s1)c1cccc(c1)OC
• InChI: InChI=1S/C17H22N2O3S/c1-22-14-4-2-3-13(9-14)16-18-10-15(23-16)11-19-7-5-17(21,12-20)6-8-19/h2-4,9-10,20-21H,5-8,11-12H2,1H3
• InChIKey: FXCZNKJONOHACS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-1-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}piperidin-4-ol
• IUPAC传统名: 4-(hydroxymethyl)-1-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}piperidin-4-ol
• 别名: 4-(hydroxymethyl)-1-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.807692
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2084887
• LogD (pH = 7.4): 0.5345515
• Log P: 1.1247001
• 摩尔折射率: 101.0642 cm^3
• 极化性: 35.828037 Å^3
• 极化表面积: 65.82 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: 5
• 质子供体: 2
• Log P: 1.49
• LOG S: -1.9
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 5