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

• ChemBase编号: 364361
• 分子式: C24H26F2N4O
• 平均质量: 424.4862464
• 单一同位素质量: 424.20746791
• SMILES: n1(nc(c(c1)CNCCN1C(=O)CCCC1)c1c(C)cccc1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1cc(c(n1)c1ccccc1C)CNCCN1CCCCC1=O
• InChI: InChI=1S/C24H26F2N4O/c1-17-6-2-3-7-20(17)24-18(15-27-11-13-29-12-5-4-8-23(29)31)16-30(28-24)22-10-9-19(25)14-21(22)26/h2-3,6-7,9-10,14,16,27H,4-5,8,11-13,15H2,1H3
• InChIKey: IQCRIFXQFIHSTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3918308
• LogD (pH = 7.4): 2.944718
• Log P: 4.3664246
• 摩尔折射率: 117.6925 cm^3
• 极化性: 46.15496 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 4.63
• LOG S: -5.14
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7