4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2-methyl-1-benzofuran-5-carbonyl)piperidine

• ChemBase编号: 483867
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: n1c(onc1CC1CCN(C(=O)c2cc3cc(oc3cc2)C)CC1)C1CC1
• Canonical SMILES: Cc1oc2c(c1)cc(cc2)C(=O)N1CCC(CC1)Cc1noc(n1)C1CC1
• InChI: InChI=1S/C21H23N3O3/c1-13-10-17-12-16(4-5-18(17)26-13)21(25)24-8-6-14(7-9-24)11-19-22-20(27-23-19)15-2-3-15/h4-5,10,12,14-15H,2-3,6-9,11H2,1H3
• InChIKey: NIODRXWHZPAVCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3190277
• LogD (pH = 7.4): 3.319028
• Log P: 3.319028
• 摩尔折射率: 102.3723 cm^3
• 极化性: 38.966824 Å^3
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.64
• LOG S: -3.27
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 4