N-(3-chloro-2-propoxyphenyl)-4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine-1-carboxamide

• ChemBase编号: 863055
• 分子式: C18H23ClN4O3
• 平均质量: 378.85322
• 单一同位素质量: 378.1458683
• SMILES: n1c(noc1C)C1CCN(C(=O)Nc2c(c(Cl)ccc2)OCCC)CC1
• Canonical SMILES: CCCOc1c(cccc1Cl)NC(=O)N1CCC(CC1)c1noc(n1)C
• InChI: InChI=1S/C18H23ClN4O3/c1-3-11-25-16-14(19)5-4-6-15(16)21-18(24)23-9-7-13(8-10-23)17-20-12(2)26-22-17/h4-6,13H,3,7-11H2,1-2H3,(H,21,24)
• InChIKey: FENYJXMDBOLGHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-2-propoxyphenyl)-4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(3-chloro-2-propoxyphenyl)-4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine-1-carboxamide
• 别名: N-(3-chloro-2-propoxyphenyl)-4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.719631
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4735763
• LogD (pH = 7.4): 3.4735565
• Log P: 3.4735765
• 摩尔折射率: 101.4091 cm^3
• 极化性: 37.617447 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.42
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 5