1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-{[(1-phenylcyclopropyl)amino]methyl}piperidin-2-one

• ChemBase编号: 773943
• 分子式: C22H24F2N2O2
• 平均质量: 386.4349664
• 单一同位素质量: 386.18058446
• SMILES: C1(=O)N(Cc2cc(c(cc2)F)F)CCCC1(CNC1(CC1)c1ccccc1)O
• Canonical SMILES: O=C1N(CCCC1(O)CNC1(CC1)c1ccccc1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C22H24F2N2O2/c23-18-8-7-16(13-19(18)24)14-26-12-4-9-22(28,20(26)27)15-25-21(10-11-21)17-5-2-1-3-6-17/h1-3,5-8,13,25,28H,4,9-12,14-15H2
• InChIKey: MTJMOMSPQXTZDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-{[(1-phenylcyclopropyl)amino]methyl}piperidin-2-one
• IUPAC传统名: 1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-{[(1-phenylcyclopropyl)amino]methyl}piperidin-2-one
• 别名: 1-(3,4-difluorobenzyl)-3-hydroxy-3-{[(1-phenylcyclopropyl)amino]methyl}-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.449365
• 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: 39.56487 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: -4.51
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6