2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(isoquinolin-5-ylmethyl)-N-methylacetamide

• ChemBase编号: 333535
• 分子式: C26H30N4O3
• 平均质量: 446.5414
• 单一同位素质量: 446.23179084
• SMILES: C(C1N(Cc2ccc(cc2)OCC)CCNC1=O)C(=O)N(Cc1c2c(cncc2)ccc1)C
• Canonical SMILES: CCOc1ccc(cc1)CN1CCNC(=O)C1CC(=O)N(Cc1cccc2c1ccnc2)C
• InChI: InChI=1S/C26H30N4O3/c1-3-33-22-9-7-19(8-10-22)17-30-14-13-28-26(32)24(30)15-25(31)29(2)18-21-6-4-5-20-16-27-12-11-23(20)21/h4-12,16,24H,3,13-15,17-18H2,1-2H3,(H,28,32)
• InChIKey: YTCRUJAFXMKRHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(isoquinolin-5-ylmethyl)-N-methylacetamide
• IUPAC传统名: 2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(isoquinolin-5-ylmethyl)-N-methylacetamide
• 别名: 2-[1-(4-ethoxybenzyl)-3-oxo-2-piperazinyl]-N-(5-isoquinolinylmethyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 13.89681
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9758238
• LogD (pH = 7.4): 1.8695664
• Log P: 1.9006103
• 摩尔折射率: 127.6978 cm^3
• 极化性: 50.681507 Å^3
• 极化表面积: 74.77 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: 5
• 质子供体: 1
• Log P: 3.13
• LOG S: -2.23
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6