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

• ChemBase编号: 614761
• 分子式: C16H21F3N2O3
• 平均质量: 346.3447496
• 单一同位素质量: 346.1504272
• SMILES: C(=O)(N1CCC(c2cc(C(F)(F)F)ccc2)(CC1)O)[C@H](N)COC
• Canonical SMILES: COC[C@H](C(=O)N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F)N
• InChI: InChI=1S/C16H21F3N2O3/c1-24-10-13(20)14(22)21-7-5-15(23,6-8-21)11-3-2-4-12(9-11)16(17,18)19/h2-4,9,13,23H,5-8,10,20H2,1H3/t13-/m1/s1
• InChIKey: WEEZWGFNCOGURV-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-amino-1-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-3-methoxypropan-1-one
• IUPAC传统名: (2R)-2-amino-1-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-3-methoxypropan-1-one
• 别名: 1-(O-methyl-D-seryl)-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.929961
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6704566
• LogD (pH = 7.4): 0.0035488834
• Log P: 0.50206465
• 摩尔折射率: 82.608 cm^3
• 极化性: 31.37725 Å^3
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.5
• LOG S: -3.01
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 5