4-(2-benzyl-3-oxopiperazine-1-carbonyl)pyridin-1-ium-1-olate

• ChemBase编号: 846130
• 分子式: C17H17N3O3
• 平均质量: 311.33518
• 单一同位素质量: 311.12699142
• SMILES: N1(C(=O)c2cc[n+]([O-])cc2)C(C(=O)NCC1)Cc1ccccc1
• Canonical SMILES: O=C1NCCN(C1Cc1ccccc1)C(=O)c1cc[n+](cc1)[O-]
• InChI: InChI=1S/C17H17N3O3/c21-16-15(12-13-4-2-1-3-5-13)20(11-8-18-16)17(22)14-6-9-19(23)10-7-14/h1-7,9-10,15H,8,11-12H2,(H,18,21)
• InChIKey: IXARHCYWMFYCFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-benzyl-3-oxopiperazine-1-carbonyl)pyridin-1-ium-1-olate
• IUPAC传统名: 4-(2-benzyl-3-oxopiperazine-1-carbonyl)pyridin-1-ium-1-olate
• 别名: 3-benzyl-4-(1-oxidoisonicotinoyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.483307
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.25831273
• LogD (pH = 7.4): -0.25830907
• Log P: -0.25830868
• 摩尔折射率: 86.0326 cm^3
• 极化性: 32.02822 Å^3
• 极化表面积: 76.35 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: 1
• Log P: 0.4
• LOG S: -2.96
• 极化表面积: 76.35 Å^2
• 可自由旋转的化学键: 3