N-(4-fluorophenyl)-1-[3-(pyridin-3-yl)propanoyl]piperazine-2-carboxamide

• ChemBase编号: 861064
• 分子式: C19H21FN4O2
• 平均质量: 356.3940432
• 单一同位素质量: 356.16485415
• SMILES: N1(C(C(=O)Nc2ccc(F)cc2)CNCC1)C(=O)CCc1cnccc1
• Canonical SMILES: Fc1ccc(cc1)NC(=O)C1CNCCN1C(=O)CCc1cccnc1
• InChI: InChI=1S/C19H21FN4O2/c20-15-4-6-16(7-5-15)23-19(26)17-13-22-10-11-24(17)18(25)8-3-14-2-1-9-21-12-14/h1-2,4-7,9,12,17,22H,3,8,10-11,13H2,(H,23,26)
• InChIKey: MZNWDVKPIAYUJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluorophenyl)-1-[3-(pyridin-3-yl)propanoyl]piperazine-2-carboxamide
• IUPAC传统名: N-(4-fluorophenyl)-1-[3-(pyridin-3-yl)propanoyl]piperazine-2-carboxamide
• 别名: N-(4-fluorophenyl)-1-[3-(3-pyridinyl)propanoyl]-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.384683
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4549062
• LogD (pH = 7.4): 1.0414875
• Log P: 1.209315
• 摩尔折射率: 96.5043 cm^3
• 极化性: 36.638706 Å^3
• 极化表面积: 74.33 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: 1.42
• LOG S: -1.71
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5