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

• ChemBase编号: 843786
• 分子式: C19H25ClN4O3
• 平均质量: 392.8798
• 单一同位素质量: 392.16151836
• SMILES: c1(nc(on1)CC)N1CC(CCC(=O)Nc2cc(ccc2OC)Cl)CCC1
• Canonical SMILES: CCc1onc(n1)N1CCCC(C1)CCC(=O)Nc1cc(Cl)ccc1OC
• InChI: InChI=1S/C19H25ClN4O3/c1-3-18-22-19(23-27-18)24-10-4-5-13(12-24)6-9-17(25)21-15-11-14(20)7-8-16(15)26-2/h7-8,11,13H,3-6,9-10,12H2,1-2H3,(H,21,25)
• InChIKey: HZUOCTQTQNAVKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.302462
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9266105
• LogD (pH = 7.4): 3.9266067
• Log P: 3.926612
• 摩尔折射率: 107.1426 cm^3
• 极化性: 39.420433 Å^3
• 极化表面积: 80.49 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: 5
• 质子供体: 1
• Log P: 2.55
• LOG S: -4.24
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 7