2-[4-(2-fluorophenyl)piperazin-1-yl]-N-(1-hydroxypropan-2-yl)-6-(2-methoxyphenyl)pyridine-3-carboxamide

• ChemBase编号: 409894
• 分子式: C26H29FN4O3
• 平均质量: 464.5318632
• 单一同位素质量: 464.22236903
• SMILES: c1(c(C(=O)NC(CO)C)ccc(n1)c1c(OC)cccc1)N1CCN(c2c(F)cccc2)CC1
• Canonical SMILES: OCC(NC(=O)c1ccc(nc1N1CCN(CC1)c1ccccc1F)c1ccccc1OC)C
• InChI: InChI=1S/C26H29FN4O3/c1-18(17-32)28-26(33)20-11-12-22(19-7-3-6-10-24(19)34-2)29-25(20)31-15-13-30(14-16-31)23-9-5-4-8-21(23)27/h3-12,18,32H,13-17H2,1-2H3,(H,28,33)
• InChIKey: PBPLZQDXAUYVLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-fluorophenyl)piperazin-1-yl]-N-(1-hydroxypropan-2-yl)-6-(2-methoxyphenyl)pyridine-3-carboxamide
• IUPAC传统名: 2-[4-(2-fluorophenyl)piperazin-1-yl]-N-(1-hydroxypropan-2-yl)-6-(2-methoxyphenyl)pyridine-3-carboxamide
• 别名: 2-[4-(2-fluorophenyl)-1-piperazinyl]-N-(2-hydroxy-1-methylethyl)-6-(2-methoxyphenyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.253003
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.00609
• LogD (pH = 7.4): 4.0150943
• Log P: 4.01521
• 摩尔折射率: 131.3218 cm^3
• 极化性: 50.04195 Å^3
• 极化表面积: 77.93 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: 2
• Log P: 3.72
• LOG S: -6.31
• 极化表面积: 77.93 Å^2
• 可自由旋转的化学键: 6