1-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}piperidine-4-carboxamide

• ChemBase编号: 840660
• 分子式: C24H27FN4O2
• 平均质量: 422.4951832
• 单一同位素质量: 422.21180434
• SMILES: n1(nc(c(c1)CN1CCC(C(=O)N)CC1)c1cc(c(cc1)OC)F)c1c(C)cccc1
• Canonical SMILES: COc1ccc(cc1F)c1nn(cc1CN1CCC(CC1)C(=O)N)c1ccccc1C
• InChI: InChI=1S/C24H27FN4O2/c1-16-5-3-4-6-21(16)29-15-19(14-28-11-9-17(10-12-28)24(26)30)23(27-29)18-7-8-22(31-2)20(25)13-18/h3-8,13,15,17H,9-12,14H2,1-2H3,(H2,26,30)
• InChIKey: YOQRXPSKXYNIRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}piperidine-4-carboxamide
• IUPAC传统名: 1-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl}piperidine-4-carboxamide
• 别名: 1-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.139473
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8019726
• LogD (pH = 7.4): 2.5188844
• Log P: 3.798157
• 摩尔折射率: 119.6515 cm^3
• 极化性: 47.179214 Å^3
• 极化表面积: 73.38 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: 3.12
• LOG S: -3.67
• 极化表面积: 73.38 Å^2
• 可自由旋转的化学键: 5