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

• ChemBase编号: 617255
• 分子式: C15H19F3N2O3
• 平均质量: 332.3181696
• 单一同位素质量: 332.13477714
• SMILES: C(=O)(N1CCC(c2cc(C(F)(F)F)ccc2)(CC1)O)[C@@H](N)CO
• Canonical SMILES: OC[C@@H](C(=O)N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F)N
• InChI: InChI=1S/C15H19F3N2O3/c16-15(17,18)11-3-1-2-10(8-11)14(23)4-6-20(7-5-14)13(22)12(19)9-21/h1-3,8,12,21,23H,4-7,9,19H2/t12-/m0/s1
• InChIKey: FUEFWGFWZZZGJE-LBPRGKRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.887462
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.4045248
• LogD (pH = 7.4): -0.71593153
• Log P: -0.14106186
• 摩尔折射率: 77.8568 cm^3
• 极化性: 29.499958 Å^3
• 极化表面积: 86.79 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: 4
• 质子供体: 3
• Log P: 0.84
• LOG S: -2.34
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 4