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

• ChemBase编号: 650231
• 分子式: C19H24F2N4O2
• 平均质量: 378.4162664
• 单一同位素质量: 378.18673247
• SMILES: C1(C(=O)N(Cc2c(c(F)ccc2)F)CCC1)(CN(Cc1cn(nc1)C)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)Cc1cccc(c1F)F)Cc1cnn(c1)C
• InChI: InChI=1S/C19H24F2N4O2/c1-23(10-14-9-22-24(2)11-14)13-19(27)7-4-8-25(18(19)26)12-15-5-3-6-16(20)17(15)21/h3,5-6,9,11,27H,4,7-8,10,12-13H2,1-2H3
• InChIKey: QAPCRNUEDOQWJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-({methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-({methyl[(1-methylpyrazol-4-yl)methyl]amino}methyl)piperidin-2-one
• 别名: 1-(2,3-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: 12.4414015
• 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: 37.094345 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: -2.73
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6