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

• ChemBase编号: 467538
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c1(C(=O)N(CC2CN(CCc3cc(OC)ccc3)CCC2)CC)nonc1
• Canonical SMILES: CCN(C(=O)c1nonc1)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C20H28N4O3/c1-3-24(20(25)19-13-21-27-22-19)15-17-7-5-10-23(14-17)11-9-16-6-4-8-18(12-16)26-2/h4,6,8,12-13,17H,3,5,7,9-11,14-15H2,1-2H3
• InChIKey: SDOCYCUCIRXTMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-1,2,5-oxadiazole-3-carboxamide
• IUPAC传统名: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-1,2,5-oxadiazole-3-carboxamide
• 别名: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]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): -1.0601121
• LogD (pH = 7.4): 0.6355263
• Log P: 1.9871684
• 摩尔折射率: 105.6781 cm^3
• 极化性: 39.553276 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: 2.83
• LOG S: -4.33
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 8