4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-(4-methoxy-3,5-dimethylphenyl)piperidine-1-carboxamide

• ChemBase编号: 406219
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: n1c(onc1CC1CCN(C(=O)Nc2cc(c(c(c2)C)OC)C)CC1)C1CC1
• Canonical SMILES: COc1c(C)cc(cc1C)NC(=O)N1CCC(CC1)Cc1noc(n1)C1CC1
• InChI: InChI=1S/C21H28N4O3/c1-13-10-17(11-14(2)19(13)27-3)22-21(26)25-8-6-15(7-9-25)12-18-23-20(28-24-18)16-4-5-16/h10-11,15-16H,4-9,12H2,1-3H3,(H,22,26)
• InChIKey: SQPRDPIZHCSGGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-(4-methoxy-3,5-dimethylphenyl)piperidine-1-carboxamide
• IUPAC传统名: 4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-(4-methoxy-3,5-dimethylphenyl)piperidine-1-carboxamide
• 别名: 4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-(4-methoxy-3,5-dimethylphenyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.06895
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9727144
• LogD (pH = 7.4): 3.9727147
• Log P: 3.9727147
• 摩尔折射率: 109.3884 cm^3
• 极化性: 40.240913 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: 1.97
• LOG S: -3.69
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 5