1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-{[methyl(propan-2-yl)amino]methyl}piperidin-2-one

• ChemBase编号: 385234
• 分子式: C17H24F2N2O2
• 平均质量: 326.3814664
• 单一同位素质量: 326.18058446
• SMILES: C1(C(=O)N(Cc2c(c(F)ccc2)F)CCC1)(CN(C(C)C)C)O
• Canonical SMILES: CN(C(C)C)CC1(O)CCCN(C1=O)Cc1cccc(c1F)F
• InChI: InChI=1S/C17H24F2N2O2/c1-12(2)20(3)11-17(23)8-5-9-21(16(17)22)10-13-6-4-7-14(18)15(13)19/h4,6-7,12,23H,5,8-11H2,1-3H3
• InChIKey: BYSDWQQWWFOEBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-{[methyl(propan-2-yl)amino]methyl}piperidin-2-one
• IUPAC传统名: 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-{[isopropyl(methyl)amino]methyl}piperidin-2-one
• 别名: 1-(2,3-difluorobenzyl)-3-hydroxy-3-{[isopropyl(methyl)amino]methyl}-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.4496155
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2844043
• LogD (pH = 7.4): 0.016446177
• Log P: 2.095432
• 摩尔折射率: 85.4444 cm^3
• 极化性: 32.58527 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: 2.73
• LOG S: -2.24
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4