1-[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethan-1-one

• ChemBase编号: 348037
• 分子式: C17H22F3NO2
• 平均质量: 329.3572896
• 单一同位素质量: 329.16026361
• SMILES: N1(C(=O)Cc2cc(C(F)(F)F)ccc2)CC(CO)(CCC1)CC
• Canonical SMILES: CCC1(CO)CCCN(C1)C(=O)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H22F3NO2/c1-2-16(12-22)7-4-8-21(11-16)15(23)10-13-5-3-6-14(9-13)17(18,19)20/h3,5-6,9,22H,2,4,7-8,10-12H2,1H3
• InChIKey: MUNQHNOYBSSXDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
• 别名: (3-ethyl-1-{[3-(trifluoromethyl)phenyl]acetyl}-3-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.0709305
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8863893
• LogD (pH = 7.4): 2.8863895
• Log P: 2.8863895
• 摩尔折射率: 82.3423 cm^3
• 极化性: 30.911428 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.05
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5