3-[(4,4-difluoropiperidin-1-yl)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one

• ChemBase编号: 538573
• 分子式: C19H25F3N2O3
• 平均质量: 386.4086096
• 单一同位素质量: 386.18172733
• SMILES: C1(C(=O)N(Cc2c(ccc(c2)OC)F)CCC1)(CN1CCC(CC1)(F)F)O
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CN1CCC(CC1)(F)F)F
• InChI: InChI=1S/C19H25F3N2O3/c1-27-15-3-4-16(20)14(11-15)12-24-8-2-5-18(26,17(24)25)13-23-9-6-19(21,22)7-10-23/h3-4,11,26H,2,5-10,12-13H2,1H3
• InChIKey: CSWSUFVIZITZNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4,4-difluoropiperidin-1-yl)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one
• IUPAC传统名: 3-[(4,4-difluoropiperidin-1-yl)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one
• 别名: 3-[(4,4-difluoropiperidin-1-yl)methyl]-1-(2-fluoro-5-methoxybenzyl)-3-hydroxypiperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.44186
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7358908
• LogD (pH = 7.4): 1.0240532
• Log P: 2.0913997
• 摩尔折射率: 94.1264 cm^3
• 极化性: 36.086475 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 1.18
• LOG S: -3.02
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5