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

• ChemBase编号: 825514
• 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)(CN1CC(F)(F)CCC1)O
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CN1CCCC(C1)(F)F)F
• InChI: InChI=1S/C19H25F3N2O3/c1-27-15-4-5-16(20)14(10-15)11-24-9-2-6-18(26,17(24)25)12-23-8-3-7-19(21,22)13-23/h4-5,10,26H,2-3,6-9,11-13H2,1H3
• InChIKey: UQRBJVYOBWNONW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.440798
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.133338
• LogD (pH = 7.4): 1.873705
• Log P: 1.8994144
• 摩尔折射率: 94.8432 cm^3
• 极化性: 36.086716 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: 1.14
• LOG S: -2.99
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5