2-(2,3-difluorophenyl)-1-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 547658
• 分子式: C18H24F2N2O2
• 平均质量: 338.3921664
• 单一同位素质量: 338.18058446
• SMILES: N1(C(=O)Cc2c(c(F)ccc2)F)CC(CN2CCCC2)(O)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)(O)CN1CCCC1)Cc1cccc(c1F)F
• InChI: InChI=1S/C18H24F2N2O2/c19-15-6-3-5-14(17(15)20)11-16(23)22-10-4-7-18(24,13-22)12-21-8-1-2-9-21/h3,5-6,24H,1-2,4,7-13H2
• InChIKey: XMWSJPQTHWWLPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-difluorophenyl)-1-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2,3-difluorophenyl)-1-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
• 别名: 1-[(2,3-difluorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)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): -1.6741006
• LogD (pH = 7.4): -0.26374683
• Log P: 1.6604807
• 摩尔折射率: 88.3672 cm^3
• 极化性: 33.702507 Å^3
• 极化表面积: 43.78 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: 1.97
• LOG S: -3.35
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4