N-(2-{[3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl}quinolin-5-yl)acetamide

• ChemBase编号: 604833
• 分子式: C26H32N4O3
• 平均质量: 448.55728
• 单一同位素质量: 448.2474409
• SMILES: N1(C(CN(Cc2nc3c(c(NC(=O)C)ccc3)cc2)CC1)CCO)Cc1cc(OC)ccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(c1)OC)Cc1ccc2c(n1)cccc2NC(=O)C
• InChI: InChI=1S/C26H32N4O3/c1-19(32)27-25-7-4-8-26-24(25)10-9-21(28-26)17-29-12-13-30(22(18-29)11-14-31)16-20-5-3-6-23(15-20)33-2/h3-10,15,22,31H,11-14,16-18H2,1-2H3,(H,27,32)
• InChIKey: WRVFZWZQBZFSKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl}quinolin-5-yl)acetamide
• IUPAC传统名: N-(2-{[3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl}quinolin-5-yl)acetamide
• 别名: N-(2-{[3-(2-hydroxyethyl)-4-(3-methoxybenzyl)-1-piperazinyl]methyl}-5-quinolinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.530182
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.025821533
• LogD (pH = 7.4): 1.7022161
• Log P: 2.2350256
• 摩尔折射率: 130.8166 cm^3
• 极化性: 51.623592 Å^3
• 极化表面积: 77.93 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: 6
• 质子供体: 2
• Log P: 3.22
• LOG S: -2.61
• 极化表面积: 77.93 Å^2
• 可自由旋转的化学键: 7