2-[4-({[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl](methyl)amino}methyl)phenoxy]-1-(piperidin-1-yl)ethan-1-one

• ChemBase编号: 818512
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: n1c(onc1CC)CN(Cc1ccc(OCC(=O)N2CCCCC2)cc1)C
• Canonical SMILES: CCc1noc(n1)CN(Cc1ccc(cc1)OCC(=O)N1CCCCC1)C
• InChI: InChI=1S/C20H28N4O3/c1-3-18-21-19(27-22-18)14-23(2)13-16-7-9-17(10-8-16)26-15-20(25)24-11-5-4-6-12-24/h7-10H,3-6,11-15H2,1-2H3
• InChIKey: SJHSXKIMQUMBGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl](methyl)amino}methyl)phenoxy]-1-(piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-[4-({[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl](methyl)amino}methyl)phenoxy]-1-(piperidin-1-yl)ethanone
• 别名: 1-(3-ethyl-1,2,4-oxadiazol-5-yl)-N-methyl-N-[4-(2-oxo-2-piperidin-1-ylethoxy)benzyl]methanamine

理论计算性质

JChem

• Acid pKa: 16.586706
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6410365
• LogD (pH = 7.4): 2.5411415
• Log P: 2.581483
• 摩尔折射率: 104.7131 cm^3
• 极化性: 39.741077 Å^3
• 极化表面积: 71.7 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: 2.23
• LOG S: -3.82
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 8