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

• ChemBase编号: 828568
• 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(CCc1c[nH]nc1)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)Cc1ccc(c(c1)F)F)CCc1c[nH]nc1
• InChI: InChI=1S/C19H24F2N4O2/c1-24(8-5-15-10-22-23-11-15)13-19(27)6-2-7-25(18(19)26)12-14-3-4-16(20)17(21)9-14/h3-4,9-11,27H,2,5-8,12-13H2,1H3,(H,22,23)
• InChIKey: ZWVPVJKREAVIER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.443231
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4709662
• LogD (pH = 7.4): 0.19099988
• Log P: 1.6393672
• 摩尔折射率: 99.332 cm^3
• 极化性: 37.100204 Å^3
• 极化表面积: 72.46 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: 0.95
• LOG S: -2.77
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 7