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

• ChemBase编号: 787669
• 分子式: C20H28F2N2O2
• 平均质量: 366.4453264
• 单一同位素质量: 366.21188459
• SMILES: C1(=O)N(Cc2c(c(F)ccc2)F)CCCC1(CNC1(CC1)CC(C)C)O
• Canonical SMILES: CC(CC1(NCC2(O)CCCN(C2=O)Cc2cccc(c2F)F)CC1)C
• InChI: InChI=1S/C20H28F2N2O2/c1-14(2)11-19(8-9-19)23-13-20(26)7-4-10-24(18(20)25)12-15-5-3-6-16(21)17(15)22/h3,5-6,14,23,26H,4,7-13H2,1-2H3
• InChIKey: DFKZRJKMYGOWGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.454695
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.19986951
• LogD (pH = 7.4): 1.0392917
• Log P: 2.9392524
• 摩尔折射率: 96.5053 cm^3
• 极化性: 37.362064 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.6
• LOG S: -4.09
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7