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

• ChemBase编号: 493469
• 分子式: C20H28FN5O2
• 平均质量: 389.4670232
• 单一同位素质量: 389.22270338
• SMILES: c1(C(=O)N(CC2CN(Cc3c(F)cccc3)CCC2)CCN(C)C)nonc1
• Canonical SMILES: CN(CCN(C(=O)c1nonc1)CC1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C20H28FN5O2/c1-24(2)10-11-26(20(27)19-12-22-28-23-19)14-16-6-5-9-25(13-16)15-17-7-3-4-8-18(17)21/h3-4,7-8,12,16H,5-6,9-11,13-15H2,1-2H3
• InChIKey: VHGARYLXQFOMRB-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)-1,2,5-oxadiazole-3-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-1,2,5-oxadiazole-3-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[1-(2-fluorobenzyl)piperidin-3-yl]methyl}-1,2,5-oxadiazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.5617638
• LogD (pH = 7.4): -0.056716535
• Log P: 1.660717
• 摩尔折射率: 107.9468 cm^3
• 极化性: 40.15652 Å^3
• 极化表面积: 65.71 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: 0
• Log P: 2.07
• LOG S: -3.81
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 8