1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethan-1-one

• ChemBase编号: 828975
• 分子式: C19H24F3NO2
• 平均质量: 355.3945696
• 单一同位素质量: 355.17591367
• SMILES: N1(C(=O)Cc2ccc(C(F)(F)F)cc2)CC(CC2CC2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)Cc1ccc(cc1)C(F)(F)F)CC1CC1
• InChI: InChI=1S/C19H24F3NO2/c20-19(21,22)16-6-4-14(5-7-16)10-17(25)23-9-1-8-18(12-23,13-24)11-15-2-3-15/h4-7,15,24H,1-3,8-13H2
• InChIKey: XRQCSPRACWQMSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
• 别名: (3-(cyclopropylmethyl)-1-{[4-(trifluoromethyl)phenyl]acetyl}piperidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.069979
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.154251
• LogD (pH = 7.4): 3.1542513
• Log P: 3.1542513
• 摩尔折射率: 89.6897 cm^3
• 极化性: 33.84782 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.24
• LOG S: -4.56
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6