N-(carbamoylmethyl)-2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 493515
• 分子式: C17H24N4O5
• 平均质量: 364.39626
• 单一同位素质量: 364.17466989
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC(=O)N)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(CN2CCNC(=O)C2CC(=O)NCC(=O)N)cc(c1)OC
• InChI: InChI=1S/C17H24N4O5/c1-25-12-5-11(6-13(7-12)26-2)10-21-4-3-19-17(24)14(21)8-16(23)20-9-15(18)22/h5-7,14H,3-4,8-10H2,1-2H3,(H2,18,22)(H,19,24)(H,20,23)
• InChIKey: PPLCJHVNSZEZMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(carbamoylmethyl)-2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-(carbamoylmethyl)-2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N~2~-{[1-(3,5-dimethoxybenzyl)-3-oxo-2-piperazinyl]acetyl}glycinamide

理论计算性质

JChem

• Acid pKa: 12.41473
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.1689563
• LogD (pH = 7.4): -1.674703
• Log P: -1.6627816
• 摩尔折射率: 93.5166 cm^3
• 极化性: 36.443596 Å^3
• 极化表面积: 122.99 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -1.79
• LOG S: -1.64
• 极化表面积: 122.99 Å^2
• 可自由旋转的化学键: 8