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

• ChemBase编号: 775604
• 分子式: C21H24F2N2O2
• 平均质量: 374.4242664
• 单一同位素质量: 374.18058446
• SMILES: C1(=O)N(Cc2c(c(F)ccc2)F)CCCC1(O)CNCc1c(C)cccc1
• Canonical SMILES: Cc1ccccc1CNCC1(O)CCCN(C1=O)Cc1cccc(c1F)F
• InChI: InChI=1S/C21H24F2N2O2/c1-15-6-2-3-7-16(15)12-24-14-21(27)10-5-11-25(20(21)26)13-17-8-4-9-18(22)19(17)23/h2-4,6-9,24,27H,5,10-14H2,1H3
• InChIKey: AJYQGWCCSVJXRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.451195
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.20889352
• LogD (pH = 7.4): 1.7685764
• Log P: 3.1768956
• 摩尔折射率: 100.6361 cm^3
• 极化性: 38.3751 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: 3.67
• LOG S: -4.51
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6