N-cyclopropyl-2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 516047
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CC1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1CCNC(=O)C1CC(=O)NC1CC1
• InChI: InChI=1S/C18H25N3O4/c1-24-15-6-3-12(9-16(15)25-2)11-21-8-7-19-18(23)14(21)10-17(22)20-13-4-5-13/h3,6,9,13-14H,4-5,7-8,10-11H2,1-2H3,(H,19,23)(H,20,22)
• InChIKey: QHCZBFBRNJQPHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-cyclopropyl-2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-cyclopropyl-2-[1-(3,4-dimethoxybenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.7509365
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.34007195
• LogD (pH = 7.4): 0.121126235
• Log P: 0.1317422
• 摩尔折射率: 92.821 cm^3
• 极化性: 36.29287 Å^3
• 极化表面积: 79.9 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: 5
• 质子供体: 2
• Log P: 0.91
• LOG S: -0.7
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5