1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-{[methyl(propan-2-yl)amino]methyl}piperidin-2-one

• ChemBase编号: 621288
• 分子式: C17H24F2N2O2
• 平均质量: 326.3814664
• 单一同位素质量: 326.18058446
• SMILES: C1(C(=O)N(Cc2cc(c(cc2)F)F)CCC1)(CN(C(C)C)C)O
• Canonical SMILES: CN(C(C)C)CC1(O)CCCN(C1=O)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C17H24F2N2O2/c1-12(2)20(3)11-17(23)7-4-8-21(16(17)22)10-13-5-6-14(18)15(19)9-13/h5-6,9,12,23H,4,7-8,10-11H2,1-3H3
• InChIKey: JURZXQVEDAXKTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-{[methyl(propan-2-yl)amino]methyl}piperidin-2-one
• IUPAC传统名: 1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-{[isopropyl(methyl)amino]methyl}piperidin-2-one
• 别名: 1-(3,4-difluorobenzyl)-3-hydroxy-3-{[isopropyl(methyl)amino]methyl}-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.449644
• 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: 32.585415 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: -2.29
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4