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

• ChemBase编号: 744863
• 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)NCCCN1c2c(CCC1)cccc2)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCNC(=O)C1CC(=O)NCCCN1CCCc2c1cccc2
• InChI: InChI=1S/C26H34N4O3/c1-33-22-10-4-7-20(17-22)19-30-16-13-28-26(32)24(30)18-25(31)27-12-6-15-29-14-5-9-21-8-2-3-11-23(21)29/h2-4,7-8,10-11,17,24H,5-6,9,12-16,18-19H2,1H3,(H,27,31)(H,28,32)
• InChIKey: QFOWJNVHBOXAKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 13.9889555
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.225458
• LogD (pH = 7.4): 2.2474568
• Log P: 2.2780306
• 摩尔折射率: 130.4402 cm^3
• 极化性: 49.92601 Å^3
• 极化表面积: 73.91 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 2
• Log P: 4.2
• LOG S: -3.2
• 极化表面积: 73.91 Å^2