3-[(benzylamino)methyl]-1-[(2,3-difluorophenyl)methyl]-3-hydroxypiperidin-2-one

• ChemBase编号: 366513
• 分子式: C20H22F2N2O2
• 平均质量: 360.3976864
• 单一同位素质量: 360.16493439
• SMILES: C1(=O)N(Cc2c(c(F)ccc2)F)CCCC1(O)CNCc1ccccc1
• Canonical SMILES: Fc1c(cccc1F)CN1CCCC(C1=O)(O)CNCc1ccccc1
• InChI: InChI=1S/C20H22F2N2O2/c21-17-9-4-8-16(18(17)22)13-24-11-5-10-20(26,19(24)25)14-23-12-15-6-2-1-3-7-15/h1-4,6-9,23,26H,5,10-14H2
• InChIKey: QGKLTUMGWSEXQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(benzylamino)methyl]-1-[(2,3-difluorophenyl)methyl]-3-hydroxypiperidin-2-one
• IUPAC传统名: 3-[(benzylamino)methyl]-1-[(2,3-difluorophenyl)methyl]-3-hydroxypiperidin-2-one
• 别名: 3-[(benzylamino)methyl]-1-(2,3-difluorobenzyl)-3-hydroxy-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.450925
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.26797715
• LogD (pH = 7.4): 1.3257867
• Log P: 2.663474
• 摩尔折射率: 95.5949 cm^3
• 极化性: 36.616055 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.22
• LOG S: -4.21
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6