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

• ChemBase编号: 569800
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(C(=O)N2CC(c3n(cnn3)C)CCC2)oc2c(c1C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)N1CCCC(C1)c1nncn1C
• InChI: InChI=1S/C19H22N4O2/c1-12-6-7-15-13(2)17(25-16(15)9-12)19(24)23-8-4-5-14(10-23)18-21-20-11-22(18)3/h6-7,9,11,14H,4-5,8,10H2,1-3H3
• InChIKey: BMBVZJDFBRSSMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0704763
• LogD (pH = 7.4): 2.0706322
• Log P: 2.0706344
• 摩尔折射率: 97.8814 cm^3
• 极化性: 36.839878 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: 1.15
• LOG S: -2.65
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 2