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

• ChemBase编号: 638841
• 分子式: C17H22N2O3S
• 平均质量: 334.43318
• 单一同位素质量: 334.13511357
• SMILES: c1(ncc(s1)CN1C[C@@H]([C@H](CC1)CO)O)c1cc(OC)ccc1
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)Cc1cnc(s1)c1cccc(c1)OC
• InChI: InChI=1S/C17H22N2O3S/c1-22-14-4-2-3-12(7-14)17-18-8-15(23-17)9-19-6-5-13(11-20)16(21)10-19/h2-4,7-8,13,16,20-21H,5-6,9-11H2,1H3/t13-,16+/m1/s1
• InChIKey: KMWNTWGPBMLTOH-CJNGLKHVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.451173
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0927715
• LogD (pH = 7.4): 0.66392916
• Log P: 1.3182873
• 摩尔折射率: 100.963 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: 1.73
• LOG S: -2.11
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 5