3-[(benzylamino)methyl]-1-[(3,4-difluorophenyl)methyl]-3-hydroxypiperidin-2-one

• ChemBase编号: 547126
• 分子式: C20H22F2N2O2
• 平均质量: 360.3976864
• 单一同位素质量: 360.16493439
• SMILES: C1(=O)N(Cc2cc(c(cc2)F)F)CCCC1(O)CNCc1ccccc1
• Canonical SMILES: O=C1N(CCCC1(O)CNCc1ccccc1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H22F2N2O2/c21-17-8-7-16(11-18(17)22)13-24-10-4-9-20(26,19(24)25)14-23-12-15-5-2-1-3-6-15/h1-3,5-8,11,23,26H,4,9-10,12-14H2
• InChIKey: KQDLLIQKBLIXQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(benzylamino)methyl]-1-[(3,4-difluorophenyl)methyl]-3-hydroxypiperidin-2-one
• IUPAC传统名: 3-[(benzylamino)methyl]-1-[(3,4-difluorophenyl)methyl]-3-hydroxypiperidin-2-one
• 别名: 3-[(benzylamino)methyl]-1-(3,4-difluorobenzyl)-3-hydroxy-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.450954
• 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: 36.6162 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: -4.32
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6