2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]acetamide

• ChemBase编号: 688360
• 分子式: C26H34N4O3
• 平均质量: 450.57316
• 单一同位素质量: 450.26309097
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCN1c2c(CCC1)cccc2)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CN1CCNC(=O)C1CC(=O)NCCN1CCCc2c1cccc2
• InChI: InChI=1S/C26H34N4O3/c1-2-33-22-11-9-20(10-12-22)19-30-17-14-28-26(32)24(30)18-25(31)27-13-16-29-15-5-7-21-6-3-4-8-23(21)29/h3-4,6,8-12,24H,2,5,7,13-19H2,1H3,(H,27,31)(H,28,32)
• InChIKey: LTRQYCWHYCTWLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]acetamide
• IUPAC传统名: N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-[2-(3,4-dihydro-1(2H)-quinolinyl)ethyl]-2-[1-(4-ethoxybenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.856199
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7429572
• LogD (pH = 7.4): 2.5472019
• Log P: 2.5748787
• 摩尔折射率: 130.3234 cm^3
• 极化性: 49.925766 Å^3
• 极化表面积: 73.91 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: 4.5
• LOG S: -3.41
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 7