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

• ChemBase编号: 541360
• 分子式: C20H25FN2O2S
• 平均质量: 376.4881032
• 单一同位素质量: 376.16207727
• SMILES: c1(nc(cs1)c1ccc(cc1)F)N1C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: Fc1ccc(cc1)c1csc(n1)N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C20H25FN2O2S/c1-14-12-23(9-8-20(14,24)16-6-10-25-11-7-16)19-22-18(13-26-19)15-2-4-17(21)5-3-15/h2-5,13-14,16,24H,6-12H2,1H3/t14-,20+/m1/s1
• InChIKey: WEYQLAWEKSXSDC-VLIAUNLRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methyl-4-(tetrahydro-2H-pyran-4-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.271451
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7428644
• LogD (pH = 7.4): 3.7430465
• Log P: 3.743049
• 摩尔折射率: 101.4727 cm^3
• 极化性: 39.948586 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.49
• LOG S: -4.07
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 3