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

• ChemBase编号: 607451
• 分子式: C20H28F2N2O2
• 平均质量: 366.4453264
• 单一同位素质量: 366.21188459
• SMILES: C1(=O)N(Cc2cc(c(cc2)F)F)CCCC1(CNC1(CC1)CC(C)C)O
• Canonical SMILES: CC(CC1(NCC2(O)CCCN(C2=O)Cc2ccc(c(c2)F)F)CC1)C
• InChI: InChI=1S/C20H28F2N2O2/c1-14(2)11-19(7-8-19)23-13-20(26)6-3-9-24(18(20)25)12-15-4-5-16(21)17(22)10-15/h4-5,10,14,23,26H,3,6-9,11-13H2,1-2H3
• InChIKey: LWHOXNKQOWTJLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.454723
• 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: 37.36221 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