N-(2,5-dimethylphenyl)-2-(1H-imidazol-4-ylmethyl)-3-oxopiperazine-1-carboxamide

• ChemBase编号: 592337
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: C(=O)(N1C(C(=O)NCC1)Cc1nc[nH]c1)Nc1c(ccc(c1)C)C
• Canonical SMILES: O=C1NCCN(C1Cc1c[nH]cn1)C(=O)Nc1cc(C)ccc1C
• InChI: InChI=1S/C17H21N5O2/c1-11-3-4-12(2)14(7-11)21-17(24)22-6-5-19-16(23)15(22)8-13-9-18-10-20-13/h3-4,7,9-10,15H,5-6,8H2,1-2H3,(H,18,20)(H,19,23)(H,21,24)
• InChIKey: DHJCJMGKLHOEQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,5-dimethylphenyl)-2-(1H-imidazol-4-ylmethyl)-3-oxopiperazine-1-carboxamide
• IUPAC传统名: N-(2,5-dimethylphenyl)-2-(1H-imidazol-4-ylmethyl)-3-oxopiperazine-1-carboxamide
• 别名: N-(2,5-dimethylphenyl)-2-(1H-imidazol-4-ylmethyl)-3-oxopiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.914252
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.42901218
• LogD (pH = 7.4): 1.1609885
• Log P: 1.2112414
• 摩尔折射率: 91.7979 cm^3
• 极化性: 34.14802 Å^3
• 极化表面积: 90.12 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: 3
• 质子供体: 3
• Log P: -0.49
• LOG S: -2.48
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 3