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

• ChemBase编号: 345707
• 分子式: C19H24F2N4O2
• 平均质量: 378.4162664
• 单一同位素质量: 378.18673247
• SMILES: C1(C(=O)N(Cc2cc(c(cc2)F)F)CCC1)(CN(Cc1cn(nc1)C)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)Cc1ccc(c(c1)F)F)Cc1cnn(c1)C
• InChI: InChI=1S/C19H24F2N4O2/c1-23(10-15-9-22-24(2)11-15)13-19(27)6-3-7-25(18(19)26)12-14-4-5-16(20)17(21)8-14/h4-5,8-9,11,27H,3,6-7,10,12-13H2,1-2H3
• InChIKey: RULKKZWGQYIKOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.44143
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0687323
• LogD (pH = 7.4): 0.70222694
• Log P: 1.4743822
• 摩尔折射率: 109.793 cm^3
• 极化性: 37.09449 Å^3
• 极化表面积: 61.6 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: 5
• 质子供体: 1
• Log P: 1.87
• LOG S: -2.79
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6