1-[(3,5-dimethylphenyl)methyl]-4-{2-[(2-methoxyethyl)(methyl)amino]acetyl}piperazin-2-one

• ChemBase编号: 837043
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: N1(C(=O)CN(CCOC)C)CC(=O)N(Cc2cc(cc(c2)C)C)CC1
• Canonical SMILES: COCCN(CC(=O)N1CCN(C(=O)C1)Cc1cc(C)cc(c1)C)C
• InChI: InChI=1S/C19H29N3O3/c1-15-9-16(2)11-17(10-15)12-21-5-6-22(14-19(21)24)18(23)13-20(3)7-8-25-4/h9-11H,5-8,12-14H2,1-4H3
• InChIKey: WQMKIPFQPPZQKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,5-dimethylphenyl)methyl]-4-{2-[(2-methoxyethyl)(methyl)amino]acetyl}piperazin-2-one
• IUPAC传统名: 1-[(3,5-dimethylphenyl)methyl]-4-{2-[(2-methoxyethyl)(methyl)amino]acetyl}piperazin-2-one
• 别名: 1-(3,5-dimethylbenzyl)-4-[N-(2-methoxyethyl)-N-methylglycyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.415155
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.46293706
• LogD (pH = 7.4): 0.8381532
• Log P: 0.95977056
• 摩尔折射率: 99.158 cm^3
• 极化性: 38.02165 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.97
• LOG S: -2.56
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7