(3R,4R)-1-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-4-(morpholin-4-yl)piperidin-3-ol

• ChemBase编号: 707328
• 分子式: C19H24FN3O2S
• 平均质量: 377.4761632
• 单一同位素质量: 377.15732624
• SMILES: n1c(csc1CN1C[C@H]([C@H](N2CCOCC2)CC1)O)c1ccc(cc1)F
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCOCC1)Cc1scc(n1)c1ccc(cc1)F
• InChI: InChI=1S/C19H24FN3O2S/c20-15-3-1-14(2-4-15)16-13-26-19(21-16)12-22-6-5-17(18(24)11-22)23-7-9-25-10-8-23/h1-4,13,17-18,24H,5-12H2/t17-,18-/m1/s1
• InChIKey: LBMRNNGIRXCTFI-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.222969
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5221334
• LogD (pH = 7.4): 1.3946419
• Log P: 1.9403905
• 摩尔折射率: 99.7394 cm^3
• 极化性: 40.02908 Å^3
• 极化表面积: 48.83 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: 1
• Log P: 2.14
• LOG S: -1.98
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 4