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

• ChemBase编号: 603964
• 分子式: C25H29FN4O2
• 平均质量: 436.5217632
• 单一同位素质量: 436.22745441
• SMILES: N1(C(CN(Cc2nc3c(c(NC(=O)C)ccc3)cc2)CC1)CCO)Cc1ccc(F)cc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)F)Cc1ccc2c(n1)cccc2NC(=O)C
• InChI: InChI=1S/C25H29FN4O2/c1-18(32)27-24-3-2-4-25-23(24)10-9-21(28-25)16-29-12-13-30(22(17-29)11-14-31)15-19-5-7-20(26)8-6-19/h2-10,22,31H,11-17H2,1H3,(H,27,32)
• InChIKey: ZIYVOIRXTYKDLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.530181
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.4943376
• LogD (pH = 7.4): 2.1524765
• Log P: 2.535399
• 摩尔折射率: 124.5698 cm^3
• 极化性: 48.73849 Å^3
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.45
• LOG S: -3.09
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 7