1-[(3,4-difluorophenyl)methyl]-3-({[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-3-hydroxypiperidin-2-one

• ChemBase编号: 403382
• 分子式: C19H24F2N4O2
• 平均质量: 378.4162664
• 单一同位素质量: 378.18673247
• SMILES: C1(=O)N(Cc2cc(c(cc2)F)F)CCCC1(O)CNCc1c(n(nc1)C)C
• Canonical SMILES: O=C1N(CCCC1(O)CNCc1cnn(c1C)C)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H24F2N4O2/c1-13-15(10-23-24(13)2)9-22-12-19(27)6-3-7-25(18(19)26)11-14-4-5-16(20)17(21)8-14/h4-5,8,10,22,27H,3,6-7,9,11-12H2,1-2H3
• InChIKey: XGFRJNXBXXJUQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,4-difluorophenyl)methyl]-3-({[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-3-hydroxypiperidin-2-one
• IUPAC传统名: 1-[(3,4-difluorophenyl)methyl]-3-({[(1,5-dimethylpyrazol-4-yl)methyl]amino}methyl)-3-hydroxypiperidin-2-one
• 别名: 1-(3,4-difluorobenzyl)-3-({[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-3-hydroxy-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.450019
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3530673
• LogD (pH = 7.4): 0.3684426
• Log P: 1.2908955
• 摩尔折射率: 109.648 cm^3
• 极化性: 37.019836 Å^3
• 极化表面积: 70.39 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: 2
• Log P: 1.55
• LOG S: -4.11
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6