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

• ChemBase编号: 400754
• 分子式: C22H24F2N2O2
• 平均质量: 386.4349664
• 单一同位素质量: 386.18058446
• SMILES: C1(=O)N(Cc2c(c(F)ccc2)F)CCCC1(CNC1(CC1)c1ccccc1)O
• Canonical SMILES: Fc1c(cccc1F)CN1CCCC(C1=O)(O)CNC1(CC1)c1ccccc1
• InChI: InChI=1S/C22H24F2N2O2/c23-18-9-4-6-16(19(18)24)14-26-13-5-10-22(28,20(26)27)15-25-21(11-12-21)17-7-2-1-3-8-17/h1-4,6-9,25,28H,5,10-15H2
• InChIKey: IAXCVHQOOQEAJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.449335
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.2660031
• LogD (pH = 7.4): 1.9469196
• Log P: 3.0528073
• 摩尔折射率: 102.6957 cm^3
• 极化性: 39.564724 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: 3.56
• LOG S: -4.23
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6