3-{[(2,2-difluoroethyl)amino]methyl}-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxypiperidin-2-one

• ChemBase编号: 429125
• 分子式: C17H24F2N2O4
• 平均质量: 358.3802664
• 单一同位素质量: 358.1704137
• SMILES: C1(=O)N(Cc2c(c(OC)ccc2)OC)CCCC1(O)CNCC(F)F
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC(C1=O)(O)CNCC(F)F
• InChI: InChI=1S/C17H24F2N2O4/c1-24-13-6-3-5-12(15(13)25-2)10-21-8-4-7-17(23,16(21)22)11-20-9-14(18)19/h3,5-6,14,20,23H,4,7-11H2,1-2H3
• InChIKey: WDYFRNLDTUCOJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2,2-difluoroethyl)amino]methyl}-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxypiperidin-2-one
• IUPAC传统名: 3-{[(2,2-difluoroethyl)amino]methyl}-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxypiperidin-2-one
• 别名: 3-{[(2,2-difluoroethyl)amino]methyl}-1-(2,3-dimethoxybenzyl)-3-hydroxypiperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.449765
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.024815517
• LogD (pH = 7.4): 0.77412635
• Log P: 0.80459034
• 摩尔折射率: 88.0363 cm^3
• 极化性: 34.105724 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.22
• LOG S: -3.31
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 7