2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}-N-(3-phenylpropyl)acetamide

• ChemBase编号: 648014
• 分子式: C25H33N3O3
• 平均质量: 423.54782
• 单一同位素质量: 423.25219193
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCc1ccccc1)Cc1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCNC(=O)C1CC(=O)NCCCc1ccccc1
• InChI: InChI=1S/C25H33N3O3/c1-18-19(2)23(31-3)12-11-21(18)17-28-15-14-27-25(30)22(28)16-24(29)26-13-7-10-20-8-5-4-6-9-20/h4-6,8-9,11-12,22H,7,10,13-17H2,1-3H3,(H,26,29)(H,27,30)
• InChIKey: PBUFOOKCUOXAJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}-N-(3-phenylpropyl)acetamide
• IUPAC传统名: 2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}-N-(3-phenylpropyl)acetamide
• 别名: 2-[1-(4-methoxy-2,3-dimethylbenzyl)-3-oxo-2-piperazinyl]-N-(3-phenylpropyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.055282
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2230637
• LogD (pH = 7.4): 3.25105
• Log P: 3.3083947
• 摩尔折射率: 123.1976 cm^3
• 极化性: 47.597557 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.19
• LOG S: -2.98
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8