3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-methyl-N-[2-(piperidin-1-yl)ethyl]propanamide

• ChemBase编号: 619247
• 分子式: C22H32N4O3
• 平均质量: 400.51448
• 单一同位素质量: 400.2474409
• SMILES: n1nc(oc1CCc1c(OC)cccc1)CCC(=O)N(CCN1CCCCC1)C
• Canonical SMILES: COc1ccccc1CCc1nnc(o1)CCC(=O)N(CCN1CCCCC1)C
• InChI: InChI=1S/C22H32N4O3/c1-25(16-17-26-14-6-3-7-15-26)22(27)13-12-21-24-23-20(29-21)11-10-18-8-4-5-9-19(18)28-2/h4-5,8-9H,3,6-7,10-17H2,1-2H3
• InChIKey: KAFSBCDHNFUEAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-methyl-N-[2-(piperidin-1-yl)ethyl]propanamide
• IUPAC传统名: 3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-methyl-N-[2-(piperidin-1-yl)ethyl]propanamide
• 别名: 3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-methyl-N-[2-(1-piperidinyl)ethyl]propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2827517
• LogD (pH = 7.4): 0.45282963
• Log P: 1.6563351
• 摩尔折射率: 114.3211 cm^3
• 极化性: 43.34683 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.43
• LOG S: -3.05
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 9