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

• ChemBase编号: 833341
• 分子式: C24H37N3O3
• 平均质量: 415.56888
• 单一同位素质量: 415.28349206
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCC1CCCC1)Cc1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCNC(=O)C1CC(=O)NCCCC1CCCC1
• InChI: InChI=1S/C24H37N3O3/c1-17-18(2)22(30-3)11-10-20(17)16-27-14-13-26-24(29)21(27)15-23(28)25-12-6-9-19-7-4-5-8-19/h10-11,19,21H,4-9,12-16H2,1-3H3,(H,25,28)(H,26,29)
• InChIKey: AKBWJFNUZXOTTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.031205
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2462587
• LogD (pH = 7.4): 3.2742445
• Log P: 3.33159
• 摩尔折射率: 119.652 cm^3
• 极化性: 46.4816 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: 4.86
• LOG S: -2.95
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8