(2R)-2-amino-3-(ethylsulfanyl)-1-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}propan-1-one

• ChemBase编号: 789324
• 分子式: C17H23F3N2O2S
• 平均质量: 376.4369296
• 单一同位素质量: 376.14323365
• SMILES: C(=O)(N1CCC(c2cc(C(F)(F)F)ccc2)(CC1)O)[C@@H](N)CSCC
• Canonical SMILES: CCSC[C@@H](C(=O)N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F)N
• InChI: InChI=1S/C17H23F3N2O2S/c1-2-25-11-14(21)15(23)22-8-6-16(24,7-9-22)12-4-3-5-13(10-12)17(18,19)20/h3-5,10,14,24H,2,6-9,11,21H2,1H3/t14-/m0/s1
• InChIKey: DSBPPTMLUNJWMD-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-amino-3-(ethylsulfanyl)-1-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: (2R)-2-amino-3-(ethylsulfanyl)-1-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}propan-1-one
• 别名: 1-(S-ethyl-L-cysteinyl)-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: 2
• LogD (pH = 5.5): -0.8365801
• LogD (pH = 7.4): 0.85497147
• Log P: 1.5944393
• 摩尔折射率: 93.4882 cm^3
• 极化性: 35.498844 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: 2.77
• LOG S: -4.31
• 极化表面积: 66.56 Å^2
• 可自由旋转的化学键: 6