1-[(3R,4R)-4-cyclopropyl-4-hydroxy-3-methylpiperidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethan-1-one

• ChemBase编号: 746141
• 分子式: C18H22F3NO2
• 平均质量: 341.3679896
• 单一同位素质量: 341.16026361
• SMILES: N1(C(=O)Cc2c(C(F)(F)F)cccc2)C[C@H]([C@](C2CC2)(CC1)O)C
• Canonical SMILES: O=C(N1CC[C@@]([C@@H](C1)C)(O)C1CC1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C18H22F3NO2/c1-12-11-22(9-8-17(12,24)14-6-7-14)16(23)10-13-4-2-3-5-15(13)18(19,20)21/h2-5,12,14,24H,6-11H2,1H3/t12-,17+/m1/s1
• InChIKey: BMKCQJJUKGOKRF-PXAZEXFGSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-4-cyclopropyl-4-hydroxy-3-methylpiperidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-4-cyclopropyl-4-hydroxy-3-methylpiperidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone
• 别名: (3R*,4R*)-4-cyclopropyl-3-methyl-1-{[2-(trifluoromethyl)phenyl]acetyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.279448
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6309812
• LogD (pH = 7.4): 2.6309812
• Log P: 2.6309812
• 摩尔折射率: 84.9272 cm^3
• 极化性: 32.027164 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.16
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4