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

• ChemBase编号: 573298
• 分子式: C20H24F2N2O3
• 平均质量: 378.4129664
• 单一同位素质量: 378.17549908
• SMILES: C1(C(=O)N(Cc2cc(c(cc2)F)F)CCC1)(CN(Cc1oc(cc1)C)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)Cc1ccc(c(c1)F)F)Cc1ccc(o1)C
• InChI: InChI=1S/C20H24F2N2O3/c1-14-4-6-16(27-14)12-23(2)13-20(26)8-3-9-24(19(20)25)11-15-5-7-17(21)18(22)10-15/h4-7,10,26H,3,8-9,11-13H2,1-2H3
• InChIKey: MZBVHFJXSMFWPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.441538
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.42521277
• LogD (pH = 7.4): 1.3455726
• Log P: 2.30633
• 摩尔折射率: 98.4302 cm^3
• 极化性: 37.152176 Å^3
• 极化表面积: 56.92 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: 4
• 质子供体: 1
• Log P: 3.43
• LOG S: -3.39
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 6