1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-4-(4H-1,2,4-triazol-4-yl)piperidine

• ChemBase编号: 645686
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)N1CCC(n2cnnc2)CC1
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)N1CCC(CC1)n1cnnc1
• InChI: InChI=1S/C18H20N4O2/c1-12-3-4-15-13(2)17(24-16(15)9-12)18(23)21-7-5-14(6-8-21)22-10-19-20-11-22/h3-4,9-11,14H,5-8H2,1-2H3
• InChIKey: LMNFDFSKCZWMJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3315806
• LogD (pH = 7.4): 1.3318391
• Log P: 1.3318424
• 摩尔折射率: 93.3195 cm^3
• 极化性: 35.07993 Å^3
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.85
• LOG S: -2.29
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 2