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

• ChemBase编号: 649683
• 分子式: C16H22F2N2O4S
• 平均质量: 376.4186864
• 单一同位素质量: 376.12683463
• SMILES: C1(=O)N(Cc2cc(c(cc2)F)F)CCCC1(O)CNCCS(=O)(=O)C
• Canonical SMILES: O=C1N(CCCC1(O)CNCCS(=O)(=O)C)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C16H22F2N2O4S/c1-25(23,24)8-6-19-11-16(22)5-2-7-20(15(16)21)10-12-3-4-13(17)14(18)9-12/h3-4,9,19,22H,2,5-8,10-11H2,1H3
• InChIKey: HWNNGTGBPFRLBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-{[(2-methanesulfonylethyl)amino]methyl}piperidin-2-one
• IUPAC传统名: 1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-{[(2-methanesulfonylethyl)amino]methyl}piperidin-2-one
• 别名: 1-(3,4-difluorobenzyl)-3-hydroxy-3-({[2-(methylsulfonyl)ethyl]amino}methyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.450213
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6747987
• LogD (pH = 7.4): -0.9575002
• Log P: -0.38130644
• 摩尔折射率: 89.0497 cm^3
• 极化性: 35.060455 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.58
• LOG S: -2.76
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 7