N-({7-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]quinolin-3-yl}methyl)-N-(2-methoxyethyl)acetamide

• ChemBase编号: 684164
• 分子式: C26H31FN4O3
• 平均质量: 466.5477432
• 单一同位素质量: 466.23801909
• SMILES: c1(c(CN(C(=O)C)CCOC)cc2c(n1)cc(cc2)F)N1CCN(c2cc(OC)ccc2)CC1
• Canonical SMILES: COCCN(C(=O)C)Cc1cc2ccc(cc2nc1N1CCN(CC1)c1cccc(c1)OC)F
• InChI: InChI=1S/C26H31FN4O3/c1-19(32)31(13-14-33-2)18-21-15-20-7-8-22(27)16-25(20)28-26(21)30-11-9-29(10-12-30)23-5-4-6-24(17-23)34-3/h4-8,15-17H,9-14,18H2,1-3H3
• InChIKey: SSLVSDQCUUUQFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]quinolin-3-yl}methyl)-N-(2-methoxyethyl)acetamide
• IUPAC传统名: N-({7-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]quinolin-3-yl}methyl)-N-(2-methoxyethyl)acetamide
• 别名: N-({7-fluoro-2-[4-(3-methoxyphenyl)-1-piperazinyl]-3-quinolinyl}methyl)-N-(2-methoxyethyl)acetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.578007
• LogD (pH = 7.4): 3.6765702
• Log P: 3.6779878
• 摩尔折射率: 131.807 cm^3
• 极化性: 50.561455 Å^3
• 极化表面积: 58.14 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: 4
• 质子供体: 0
• Log P: 3.89
• LOG S: -4.82
• 极化表面积: 58.14 Å^2
• 可自由旋转的化学键: 6