1-[(3,5-dimethylphenyl)methyl]-4-(2-ethylpyridine-4-carbonyl)piperazin-2-one

• ChemBase编号: 580384
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: N1(C(=O)c2cc(ncc2)CC)CC(=O)N(Cc2cc(cc(c2)C)C)CC1
• Canonical SMILES: CCc1nccc(c1)C(=O)N1CCN(C(=O)C1)Cc1cc(C)cc(c1)C
• InChI: InChI=1S/C21H25N3O2/c1-4-19-12-18(5-6-22-19)21(26)24-8-7-23(20(25)14-24)13-17-10-15(2)9-16(3)11-17/h5-6,9-12H,4,7-8,13-14H2,1-3H3
• InChIKey: NCCBWJMDKHHODC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,5-dimethylphenyl)methyl]-4-(2-ethylpyridine-4-carbonyl)piperazin-2-one
• IUPAC传统名: 1-[(3,5-dimethylphenyl)methyl]-4-(2-ethylpyridine-4-carbonyl)piperazin-2-one
• 别名: 1-(3,5-dimethylbenzyl)-4-(2-ethylisonicotinoyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.404205
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5739756
• LogD (pH = 7.4): 2.5835323
• Log P: 2.5836556
• 摩尔折射率: 102.4175 cm^3
• 极化性: 38.67524 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.78
• LOG S: -3.28
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4