(3R,4R)-1-{[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol

• ChemBase编号: 784107
• 分子式: C16H27ClN4O2S
• 平均质量: 374.92918
• 单一同位素质量: 374.1543248
• SMILES: n1c(sc(c1Cl)CN1C[C@H]([C@H](N2CCC(CC2)O)CC1)O)N(C)C
• Canonical SMILES: OC1CCN(CC1)[C@@H]1CCN(C[C@H]1O)Cc1sc(nc1Cl)N(C)C
• InChI: InChI=1S/C16H27ClN4O2S/c1-19(2)16-18-15(17)14(24-16)10-20-6-5-12(13(23)9-20)21-7-3-11(22)4-8-21/h11-13,22-23H,3-10H2,1-2H3/t12-,13-/m1/s1
• InChIKey: MHZSJKLPLWZQLO-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-{[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-{[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol
• 别名: (3'R*,4'R*)-1'-{[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-1,4'-bipiperidine-3',4-diol

理论计算性质

JChem

• Acid pKa: 14.177793
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.5347013
• LogD (pH = 7.4): -0.82737535
• Log P: 0.97696155
• 摩尔折射率: 99.6337 cm^3
• 极化性: 38.021687 Å^3
• 极化表面积: 63.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.51
• LOG S: -1.86
• 极化表面积: 63.07 Å^2
• 可自由旋转的化学键: 3