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

• ChemBase编号: 527647
• 分子式: C25H32N4O3
• 平均质量: 436.54658
• 单一同位素质量: 436.2474409
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCN1c2c(CCC1)cccc2)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCNC(=O)C1CC(=O)NCCN1CCCc2c1cccc2
• InChI: InChI=1S/C25H32N4O3/c1-32-21-9-4-6-19(16-21)18-29-15-12-27-25(31)23(29)17-24(30)26-11-14-28-13-5-8-20-7-2-3-10-22(20)28/h2-4,6-7,9-10,16,23H,5,8,11-15,17-18H2,1H3,(H,26,30)(H,27,31)
• InChIKey: GJMQSAIGJOSKLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3-methoxyphenyl)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-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-[2-(3,4-dihydro-1(2H)-quinolinyl)ethyl]-2-[1-(3-methoxybenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• LogD (pH = 7.4): 2.1920729
• Log P: 2.2180707
• 摩尔折射率: 125.5748 cm^3
• 极化性: 48.084633 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 13.977065
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4099221

Provided by Chembridge

• Log P: 3.98
• LOG S: -2.82
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 2