1-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethan-1-one

• ChemBase编号: 352657
• 分子式: C19H25F3N2O2
• 平均质量: 370.4092096
• 单一同位素质量: 370.18681271
• SMILES: N1(C(=O)Cc2ccc(C(F)(F)F)cc2)CC(CN2CCCC2)(O)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)(O)CN1CCCC1)Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C19H25F3N2O2/c20-19(21,22)16-6-4-15(5-7-16)12-17(25)24-11-3-8-18(26,14-24)13-23-9-1-2-10-23/h4-7,26H,1-3,8-14H2
• InChIKey: DDMILSYNHWKCMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
• 别名: 3-(pyrrolidin-1-ylmethyl)-1-{[4-(trifluoromethyl)phenyl]acetyl}piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.0222025
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.081656
• LogD (pH = 7.4): 0.3286978
• Log P: 2.2529254
• 摩尔折射率: 93.9081 cm^3
• 极化性: 35.376038 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 2.52
• LOG S: -4.05
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5