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

• ChemBase编号: 823250
• 分子式: C19H25ClN4O2
• 平均质量: 376.8804
• 单一同位素质量: 376.16660374
• SMILES: c1(nc(on1)CC)N1CCC(CC1)CCC(=O)NCc1cc(Cl)ccc1
• Canonical SMILES: CCc1onc(n1)N1CCC(CC1)CCC(=O)NCc1cccc(c1)Cl
• InChI: InChI=1S/C19H25ClN4O2/c1-2-18-22-19(23-26-18)24-10-8-14(9-11-24)6-7-17(25)21-13-15-4-3-5-16(20)12-15/h3-5,12,14H,2,6-11,13H2,1H3,(H,21,25)
• InChIKey: XJAKDNKLYFYZPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.329204
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7132328
• LogD (pH = 7.4): 3.713234
• Log P: 3.7132342
• 摩尔折射率: 103.8106 cm^3
• 极化性: 38.72067 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.6
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7