1-[(4R)-3-methyl-1,3-thiazolidine-4-carbonyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

• ChemBase编号: 665711
• 分子式: C17H21F3N2O2S
• 平均质量: 374.4210496
• 单一同位素质量: 374.12758358
• SMILES: C(=O)([C@H]1N(CSC1)C)N1CCC(c2cc(C(F)(F)F)ccc2)(CC1)O
• Canonical SMILES: CN1CSC[C@H]1C(=O)N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H21F3N2O2S/c1-21-11-25-10-14(21)15(23)22-7-5-16(24,6-8-22)12-3-2-4-13(9-12)17(18,19)20/h2-4,9,14,24H,5-8,10-11H2,1H3/t14-/m0/s1
• InChIKey: MJMYUCQVTVMWIA-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4R)-3-methyl-1,3-thiazolidine-4-carbonyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• IUPAC传统名: 1-[(4R)-3-methyl-1,3-thiazolidine-4-carbonyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• 别名: 1-{[(4R)-3-methyl-1,3-thiazolidin-4-yl]carbonyl}-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.929985
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4215413
• LogD (pH = 7.4): 1.6274961
• Log P: 1.6308697
• 摩尔折射率: 91.9346 cm^3
• 极化性: 34.79935 Å^3
• 极化表面积: 43.78 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: 1.85
• LOG S: -3.51
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3