1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine

• ChemBase编号: 553470
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)N1CCC(Cc2nc(on2)C)CC1
• Canonical SMILES: Cc1onc(n1)CC1CCN(CC1)C(=O)c1oc2c(c1C)ccc(c2)C
• InChI: InChI=1S/C20H23N3O3/c1-12-4-5-16-13(2)19(25-17(16)10-12)20(24)23-8-6-15(7-9-23)11-18-21-14(3)26-22-18/h4-5,10,15H,6-9,11H2,1-3H3
• InChIKey: GEQDTSTWHFZFEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine
• IUPAC传统名: 1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine
• 别名: 1-[(3,6-dimethyl-1-benzofuran-2-yl)carbonyl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.322547
• LogD (pH = 7.4): 3.3225472
• Log P: 3.3225472
• 摩尔折射率: 99.7833 cm^3
• 极化性: 37.7844 Å^3
• 极化表面积: 72.37 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: 0
• Log P: 1.76
• LOG S: -3.28
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 3