N-(4-fluorophenyl)-1-[3-(1H-1,2,3,4-tetrazol-1-yl)propanoyl]piperazine-2-carboxamide

• ChemBase编号: 316573
• 分子式: C15H18FN7O2
• 平均质量: 347.3475232
• 单一同位素质量: 347.15060107
• SMILES: N1(C(C(=O)Nc2ccc(F)cc2)CNCC1)C(=O)CCn1nnnc1
• Canonical SMILES: O=C(C1CNCCN1C(=O)CCn1cnnn1)Nc1ccc(cc1)F
• InChI: InChI=1S/C15H18FN7O2/c16-11-1-3-12(4-2-11)19-15(25)13-9-17-6-8-23(13)14(24)5-7-22-10-18-20-21-22/h1-4,10,13,17H,5-9H2,(H,19,25)
• InChIKey: STPKIAKSDISCEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.384677
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.1331768
• LogD (pH = 7.4): -0.7273728
• Log P: -0.56086767
• 摩尔折射率: 101.0132 cm^3
• 极化性: 32.739468 Å^3
• 极化表面积: 105.04 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: 6
• 质子供体: 2
• Log P: 0.19
• LOG S: -3.21
• 极化表面积: 105.04 Å^2
• 可自由旋转的化学键: 5