1-[(3,5-dimethylphenyl)methyl]-4-(4,6-dimethylpyridine-3-carbonyl)piperazin-2-one

• ChemBase编号: 597255
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: C(=O)(c1c(cc(nc1)C)C)N1CC(=O)N(Cc2cc(cc(c2)C)C)CC1
• Canonical SMILES: Cc1ncc(c(c1)C)C(=O)N1CCN(C(=O)C1)Cc1cc(C)cc(c1)C
• InChI: InChI=1S/C21H25N3O2/c1-14-7-15(2)9-18(8-14)12-23-5-6-24(13-20(23)25)21(26)19-11-22-17(4)10-16(19)3/h7-11H,5-6,12-13H2,1-4H3
• InChIKey: XOAZTPPLRDIWPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,5-dimethylphenyl)methyl]-4-(4,6-dimethylpyridine-3-carbonyl)piperazin-2-one
• IUPAC传统名: 1-[(3,5-dimethylphenyl)methyl]-4-(4,6-dimethylpyridine-3-carbonyl)piperazin-2-one
• 别名: 1-(3,5-dimethylbenzyl)-4-[(4,6-dimethyl-3-pyridinyl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.404167
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1734853
• LogD (pH = 7.4): 2.3927956
• Log P: 2.396541
• 摩尔折射率: 102.8318 cm^3
• 极化性: 38.59882 Å^3
• 极化表面积: 53.51 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: 0
• Log P: 1.8
• LOG S: -3.3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3