N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)quinoxaline-5-carboxamide

• ChemBase编号: 333741
• 分子式: C26H32FN5O
• 平均质量: 449.5635832
• 单一同位素质量: 449.25908889
• SMILES: c1(C(=O)N(CC2CN(Cc3c(F)cccc3)CCC2)CCN(C)C)c2nccnc2ccc1
• Canonical SMILES: CN(CCN(C(=O)c1cccc2c1nccn2)CC1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C26H32FN5O/c1-30(2)15-16-32(26(33)22-9-5-11-24-25(22)29-13-12-28-24)18-20-7-6-14-31(17-20)19-21-8-3-4-10-23(21)27/h3-5,8-13,20H,6-7,14-19H2,1-2H3
• InChIKey: ZKLBUPZMENRKSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)quinoxaline-5-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)quinoxaline-5-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[1-(2-fluorobenzyl)-3-piperidinyl]methyl}-5-quinoxalinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.3116322
• LogD (pH = 7.4): 1.2081383
• Log P: 3.011854
• 摩尔折射率: 129.3406 cm^3
• 极化性: 50.721226 Å^3
• 极化表面积: 52.57 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: 5
• 质子供体: 0
• Log P: 3.33
• LOG S: -2.12
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7