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

• ChemBase编号: 608462
• 分子式: C16H19ClN4O3
• 平均质量: 350.80006
• 单一同位素质量: 350.11456817
• SMILES: c1(nc(no1)C)C1N(C(=O)Nc2cc(ccc2OC)Cl)CCCC1
• Canonical SMILES: COc1ccc(cc1NC(=O)N1CCCCC1c1onc(n1)C)Cl
• InChI: InChI=1S/C16H19ClN4O3/c1-10-18-15(24-20-10)13-5-3-4-8-21(13)16(22)19-12-9-11(17)6-7-14(12)23-2/h6-7,9,13H,3-5,8H2,1-2H3,(H,19,22)
• InChIKey: MYJQPTMDDNRJRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.652329
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0667858
• LogD (pH = 7.4): 3.0667627
• Log P: 3.066786
• 摩尔折射率: 91.7265 cm^3
• 极化性: 33.934967 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.5
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 3