1-[4-({1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amino)piperidin-1-yl]ethan-1-one

• ChemBase编号: 590339
• 分子式: C19H24F2N4O
• 平均质量: 362.4168664
• 单一同位素质量: 362.19181785
• SMILES: n1(c(c(cn1)C(NC1CCN(C(=O)C)CC1)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1ncc(c1C)C(NC1CCN(CC1)C(=O)C)C
• InChI: InChI=1S/C19H24F2N4O/c1-12(23-16-6-8-24(9-7-16)14(3)26)17-11-22-25(13(17)2)19-5-4-15(20)10-18(19)21/h4-5,10-12,16,23H,6-9H2,1-3H3
• InChIKey: AESGWBJXUDHXEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amino)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-({1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl}amino)piperidin-1-yl]ethanone
• 别名: 1-acetyl-N-{1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-4-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3684438
• LogD (pH = 7.4): -0.1360597
• Log P: 1.7726538
• 摩尔折射率: 97.3913 cm^3
• 极化性: 37.091507 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.3
• LOG S: -3.59
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4