(2S)-2-amino-1-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-4-(methylsulfanyl)butan-1-one

• ChemBase编号: 318018
• 分子式: C17H23F3N2O2S
• 平均质量: 376.4369296
• 单一同位素质量: 376.14323365
• SMILES: C(c1cc(C2(CCN(C(=O)[C@@H](N)CCSC)CC2)O)ccc1)(F)(F)F
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F)N
• InChI: InChI=1S/C17H23F3N2O2S/c1-25-10-5-14(21)15(23)22-8-6-16(24,7-9-22)12-3-2-4-13(11-12)17(18,19)20/h2-4,11,14,24H,5-10,21H2,1H3/t14-/m0/s1
• InChIKey: FCOQTHLRFQZYFC-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-1-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-4-(methylsulfanyl)butan-1-one
• IUPAC传统名: (2S)-2-amino-1-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-4-(methylsulfanyl)butan-1-one
• 别名: 1-L-methionyl-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.929986
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1086031
• LogD (pH = 7.4): 0.51220286
• Log P: 1.5572765
• 摩尔折射率: 93.4018 cm^3
• 极化性: 35.497303 Å^3
• 极化表面积: 66.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.22
• LOG S: -3.84
• 极化表面积: 66.56 Å^2
• 可自由旋转的化学键: 6