1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-({[2-(5-methylfuran-2-yl)ethyl]amino}methyl)piperidin-2-one

• ChemBase编号: 378407
• 分子式: C20H24F2N2O3
• 平均质量: 378.4129664
• 单一同位素质量: 378.17549908
• SMILES: C1(=O)N(Cc2cc(c(cc2)F)F)CCCC1(O)CNCCc1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)CCNCC1(O)CCCN(C1=O)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H24F2N2O3/c1-14-3-5-16(27-14)7-9-23-13-20(26)8-2-10-24(19(20)25)12-15-4-6-17(21)18(22)11-15/h3-6,11,23,26H,2,7-10,12-13H2,1H3
• InChIKey: WHEXGHKSJRPRBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-({[2-(5-methylfuran-2-yl)ethyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-({[2-(5-methylfuran-2-yl)ethyl]amino}methyl)piperidin-2-one
• 别名: 1-(3,4-difluorobenzyl)-3-hydroxy-3-({[2-(5-methyl-2-furyl)ethyl]amino}methyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.451673
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.9716073
• LogD (pH = 7.4): 0.6011019
• Log P: 1.9832418
• 摩尔折射率: 98.0009 cm^3
• 极化性: 37.08188 Å^3
• 极化表面积: 65.71 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: 4
• 质子供体: 2
• Log P: 1.94
• LOG S: -3.62
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 7