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

• ChemBase编号: 677990
• 分子式: C20H21F3N2O2
• 平均质量: 378.3881496
• 单一同位素质量: 378.15551258
• SMILES: C(=O)(N1CCC(c2cc(C(F)(F)F)ccc2)(CC1)O)[C@H](c1ccccc1)N
• Canonical SMILES: O=C([C@H](c1ccccc1)N)N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H21F3N2O2/c21-20(22,23)16-8-4-7-15(13-16)19(27)9-11-25(12-10-19)18(26)17(24)14-5-2-1-3-6-14/h1-8,13,17,27H,9-12,24H2/t17-/m0/s1
• InChIKey: YNSKGEPNLYBGJO-KRWDZBQOSA-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}-2-phenylethan-1-one
• IUPAC传统名: (2S)-2-amino-1-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-2-phenylethanone
• 别名: 1-[(2S)-2-amino-2-phenylacetyl]-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.929984
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.102783
• LogD (pH = 7.4): 1.7764196
• Log P: 2.2735133
• 摩尔折射率: 96.1771 cm^3
• 极化性: 36.43978 Å^3
• 极化表面积: 66.56 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: 3
• 质子供体: 2
• Log P: 2.71
• LOG S: -4.27
• 极化表面积: 66.56 Å^2
• 可自由旋转的化学键: 4