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

• ChemBase编号: 723061
• 分子式: C19H25N5O4
• 平均质量: 387.4329
• 单一同位素质量: 387.19065431
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1ncc[nH]1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1CCNC(=O)C1CC(=O)NCc1ncc[nH]1
• InChI: InChI=1S/C19H25N5O4/c1-27-15-4-3-13(9-16(15)28-2)12-24-8-7-22-19(26)14(24)10-18(25)23-11-17-20-5-6-21-17/h3-6,9,14H,7-8,10-12H2,1-2H3,(H,20,21)(H,22,26)(H,23,25)
• InChIKey: HEJQGJYDPFXNLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.450069
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.7992706
• LogD (pH = 7.4): -0.69181
• Log P: -0.6546528
• 摩尔折射率: 102.5042 cm^3
• 极化性: 39.7632 Å^3
• 极化表面积: 108.58 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: -1.4
• LOG S: -2.14
• 极化表面积: 108.58 Å^2
• 可自由旋转的化学键: 8