N-(3-carbamoylphenyl)-3-[(3-oxopiperazin-1-yl)methyl]benzamide

• ChemBase编号: 558299
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: C(=O)(Nc1cc(C(=O)N)ccc1)c1cc(CN2CC(=O)NCC2)ccc1
• Canonical SMILES: O=C1NCCN(C1)Cc1cccc(c1)C(=O)Nc1cccc(c1)C(=O)N
• InChI: InChI=1S/C19H20N4O3/c20-18(25)14-4-2-6-16(10-14)22-19(26)15-5-1-3-13(9-15)11-23-8-7-21-17(24)12-23/h1-6,9-10H,7-8,11-12H2,(H2,20,25)(H,21,24)(H,22,26)
• InChIKey: VYFRLWOTVCUUKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-carbamoylphenyl)-3-[(3-oxopiperazin-1-yl)methyl]benzamide
• IUPAC传统名: N-(3-carbamoylphenyl)-3-[(3-oxopiperazin-1-yl)methyl]benzamide
• 别名: N-[3-(aminocarbonyl)phenyl]-3-[(3-oxopiperazin-1-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.127071
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.34632972
• LogD (pH = 7.4): 0.5764693
• Log P: 0.5803595
• 摩尔折射率: 100.0471 cm^3
• 极化性: 36.98932 Å^3
• 极化表面积: 104.53 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: 3
• Log P: 0.85
• LOG S: -2.5
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 5