N-(2H-1,3-benzodioxol-5-ylmethyl)-2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 349397
• 分子式: C23H27N3O5
• 平均质量: 425.47758
• 单一同位素质量: 425.19507098
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cc2c(OCO2)cc1)Cc1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)CN1CCNC(=O)C1CC(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H27N3O5/c1-15-9-17(4-5-19(15)29-2)13-26-8-7-24-23(28)18(26)11-22(27)25-12-16-3-6-20-21(10-16)31-14-30-20/h3-6,9-10,18H,7-8,11-14H2,1-2H3,(H,24,28)(H,25,27)
• InChIKey: UIYLLQYGVLNZTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(4-methoxy-3-methylbenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.664269
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.8029836
• LogD (pH = 7.4): 1.6501238
• Log P: 1.6849769
• 摩尔折射率: 114.5673 cm^3
• 极化性: 44.632362 Å^3
• 极化表面积: 89.13 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: 6
• 质子供体: 2
• Log P: 2.8
• LOG S: -1.78
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 6