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

• ChemBase编号: 494688
• 分子式: C23H25FN4O2
• 平均质量: 408.4686032
• 单一同位素质量: 408.19615428
• SMILES: c1(c(nn(c1)c1ccc(cc1)OC)c1cc(F)ccc1)CN1CC(C(=O)N)CCC1
• Canonical SMILES: COc1ccc(cc1)n1nc(c(c1)CN1CCCC(C1)C(=O)N)c1cccc(c1)F
• InChI: InChI=1S/C23H25FN4O2/c1-30-21-9-7-20(8-10-21)28-15-18(14-27-11-3-5-17(13-27)23(25)29)22(26-28)16-4-2-6-19(24)12-16/h2,4,6-10,12,15,17H,3,5,11,13-14H2,1H3,(H2,25,29)
• InChIKey: QVOOCEXZRGJUIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.749254
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.28411067
• LogD (pH = 7.4): 1.9146951
• Log P: 3.4406428
• 摩尔折射率: 114.4563 cm^3
• 极化性: 45.41374 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: 3.9
• LOG S: -3.3
• 极化表面积: 73.38 Å^2
• 可自由旋转的化学键: 5