N-(4-fluorophenyl)-1-(4-methylpyridine-3-carbonyl)piperazine-2-carboxamide

• ChemBase编号: 431923
• 分子式: C18H19FN4O2
• 平均质量: 342.3674632
• 单一同位素质量: 342.14920409
• SMILES: N1(C(=O)c2c(ccnc2)C)C(C(=O)Nc2ccc(F)cc2)CNCC1
• Canonical SMILES: O=C(C1CNCCN1C(=O)c1cnccc1C)Nc1ccc(cc1)F
• InChI: InChI=1S/C18H19FN4O2/c1-12-6-7-20-10-15(12)18(25)23-9-8-21-11-16(23)17(24)22-14-4-2-13(19)3-5-14/h2-7,10,16,21H,8-9,11H2,1H3,(H,22,24)
• InChIKey: IWYGFMZAGACBSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluorophenyl)-1-(4-methylpyridine-3-carbonyl)piperazine-2-carboxamide
• IUPAC传统名: N-(4-fluorophenyl)-1-(4-methylpyridine-3-carbonyl)piperazine-2-carboxamide
• 别名: N-(4-fluorophenyl)-1-[(4-methyl-3-pyridinyl)carbonyl]-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.897315
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.31931946
• LogD (pH = 7.4): 1.1311979
• Log P: 1.2980022
• 摩尔折射率: 92.8931 cm^3
• 极化性: 34.521893 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.62
• LOG S: -2.23
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 3