6-{4-[(3,4-dimethylphenyl)methyl]-3-oxopiperazin-1-yl}-N-ethyl-N-methylpyridine-3-carboxamide

• ChemBase编号: 678334
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: N1(C(=O)CN(c2ncc(C(=O)N(CC)C)cc2)CC1)Cc1cc(c(cc1)C)C
• Canonical SMILES: CCN(C(=O)c1ccc(nc1)N1CCN(C(=O)C1)Cc1ccc(c(c1)C)C)C
• InChI: InChI=1S/C22H28N4O2/c1-5-24(4)22(28)19-8-9-20(23-13-19)25-10-11-26(21(27)15-25)14-18-7-6-16(2)17(3)12-18/h6-9,12-13H,5,10-11,14-15H2,1-4H3
• InChIKey: CRWOOHOBHYVLKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[(3,4-dimethylphenyl)methyl]-3-oxopiperazin-1-yl}-N-ethyl-N-methylpyridine-3-carboxamide
• IUPAC传统名: 6-{4-[(3,4-dimethylphenyl)methyl]-3-oxopiperazin-1-yl}-N-ethyl-N-methylpyridine-3-carboxamide
• 别名: 6-[4-(3,4-dimethylbenzyl)-3-oxo-1-piperazinyl]-N-ethyl-N-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 18.464401
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.740649
• LogD (pH = 7.4): 2.810092
• Log P: 2.811059
• 摩尔折射率: 112.6898 cm^3
• 极化性: 41.733658 Å^3
• 极化表面积: 56.75 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: 3
• 质子供体: 0
• Log P: 1.59
• LOG S: -3.33
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5