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

• ChemBase编号: 446159
• 分子式: C15H18F3NO3
• 平均质量: 317.3035296
• 单一同位素质量: 317.1238781
• SMILES: C(c1cc(OC2CCN(C(=O)[C@H](O)C)CC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(N1CCC(CC1)Oc1cccc(c1)C(F)(F)F)[C@H](O)C
• InChI: InChI=1S/C15H18F3NO3/c1-10(20)14(21)19-7-5-12(6-8-19)22-13-4-2-3-11(9-13)15(16,17)18/h2-4,9-10,12,20H,5-8H2,1H3/t10-/m1/s1
• InChIKey: LGZVVEIEWKRLFU-SNVBAGLBSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-hydroxy-1-{4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl}propan-1-one
• IUPAC传统名: (2R)-2-hydroxy-1-{4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl}propan-1-one
• 别名: (2R)-1-oxo-1-{4-[3-(trifluoromethyl)phenoxy]-1-piperidinyl}-2-propanol

理论计算性质

JChem

• Acid pKa: 13.475118
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6986396
• LogD (pH = 7.4): 1.6986393
• Log P: 1.6986398
• 摩尔折射率: 74.4133 cm^3
• 极化性: 28.032906 Å^3
• 极化表面积: 49.77 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: 1
• Log P: 2.53
• LOG S: -3.67
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4