1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-(piperidin-1-ylmethyl)piperidin-2-one

• ChemBase编号: 404163
• 分子式: C18H24F2N2O2
• 平均质量: 338.3921664
• 单一同位素质量: 338.18058446
• SMILES: C1(C(=O)N(Cc2c(c(F)ccc2)F)CCC1)(CN1CCCCC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CN1CCCCC1)Cc1cccc(c1F)F
• InChI: InChI=1S/C18H24F2N2O2/c19-15-7-4-6-14(16(15)20)12-22-11-5-8-18(24,17(22)23)13-21-9-2-1-3-10-21/h4,6-7,24H,1-3,5,8-13H2
• InChIKey: YIFAUOAKNDTPAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-(piperidin-1-ylmethyl)piperidin-2-one
• IUPAC传统名: 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-(piperidin-1-ylmethyl)piperidin-2-one
• 别名: 1-(2,3-difluorobenzyl)-3-hydroxy-3-(1-piperidinylmethyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.447664
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1773987
• LogD (pH = 7.4): 0.20036991
• Log P: 2.172415
• 摩尔折射率: 88.419 cm^3
• 极化性: 33.70155 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: 2.95
• LOG S: -2.88
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4