3-(3-fluorophenyl)-4-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperazin-2-one

• ChemBase编号: 717889
• 分子式: C19H17FN6O2
• 平均质量: 380.3756832
• 单一同位素质量: 380.13970203
• SMILES: N1(C(=O)c2ccc(Cn3nnnc3)cc2)C(C(=O)NCC1)c1cc(F)ccc1
• Canonical SMILES: O=C1NCCN(C1c1cccc(c1)F)C(=O)c1ccc(cc1)Cn1cnnn1
• InChI: InChI=1S/C19H17FN6O2/c20-16-3-1-2-15(10-16)17-18(27)21-8-9-26(17)19(28)14-6-4-13(5-7-14)11-25-12-22-23-24-25/h1-7,10,12,17H,8-9,11H2,(H,21,27)
• InChIKey: BSVVIQBOJUQVCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-4-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperazin-2-one
• IUPAC传统名: 3-(3-fluorophenyl)-4-[4-(1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperazin-2-one
• 别名: 3-(3-fluorophenyl)-4-[4-(1H-tetrazol-1-ylmethyl)benzoyl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 13.034177
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1775002
• LogD (pH = 7.4): 1.1774995
• Log P: 1.1775004
• 摩尔折射率: 112.4278 cm^3
• 极化性: 36.770718 Å^3
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.69
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 4