N-(3-butanamidophenyl)-2-(1H-imidazol-4-ylmethyl)-3-oxopiperazine-1-carboxamide

• ChemBase编号: 372087
• 分子式: C19H24N6O3
• 平均质量: 384.43226
• 单一同位素质量: 384.19098866
• SMILES: N1(C(=O)Nc2cc(NC(=O)CCC)ccc2)C(C(=O)NCC1)Cc1nc[nH]c1
• Canonical SMILES: CCCC(=O)Nc1cccc(c1)NC(=O)N1CCNC(=O)C1Cc1c[nH]cn1
• InChI: InChI=1S/C19H24N6O3/c1-2-4-17(26)23-13-5-3-6-14(9-13)24-19(28)25-8-7-21-18(27)16(25)10-15-11-20-12-22-15/h3,5-6,9,11-12,16H,2,4,7-8,10H2,1H3,(H,20,22)(H,21,27)(H,23,26)(H,24,28)
• InChIKey: BIWIVVHVEMPRJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-butanamidophenyl)-2-(1H-imidazol-4-ylmethyl)-3-oxopiperazine-1-carboxamide
• IUPAC传统名: N-(3-butanamidophenyl)-2-(1H-imidazol-4-ylmethyl)-3-oxopiperazine-1-carboxamide
• 别名: N-[3-(butyrylamino)phenyl]-2-(1H-imidazol-4-ylmethyl)-3-oxopiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.6962185
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -0.21501574
• LogD (pH = 7.4): 0.5169597
• Log P: 0.5672135
• 摩尔折射率: 105.8064 cm^3
• 极化性: 39.211475 Å^3
• 极化表面积: 119.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: -0.93
• LOG S: -2.52
• 极化表面积: 119.22 Å^2
• 可自由旋转的化学键: 6