4-[(5-ethylpyridin-2-yl)methyl]-N-(4-fluorophenyl)piperazine-2-carboxamide

• ChemBase编号: 768125
• 分子式: C19H23FN4O
• 平均质量: 342.4105232
• 单一同位素质量: 342.1855896
• SMILES: C1(C(=O)Nc2ccc(F)cc2)NCCN(C1)Cc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CN1CCNC(C1)C(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C19H23FN4O/c1-2-14-3-6-17(22-11-14)12-24-10-9-21-18(13-24)19(25)23-16-7-4-15(20)5-8-16/h3-8,11,18,21H,2,9-10,12-13H2,1H3,(H,23,25)
• InChIKey: QECFOXSZQXYDOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-ethylpyridin-2-yl)methyl]-N-(4-fluorophenyl)piperazine-2-carboxamide
• IUPAC传统名: 4-[(5-ethylpyridin-2-yl)methyl]-N-(4-fluorophenyl)piperazine-2-carboxamide
• 别名: 4-[(5-ethyl-2-pyridinyl)methyl]-N-(4-fluorophenyl)-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.519707
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.39865246
• LogD (pH = 7.4): 2.0839329
• Log P: 2.4674473
• 摩尔折射率: 96.6428 cm^3
• 极化性: 36.849483 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.77
• LOG S: -1.91
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 5