4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-1-(5-phenoxyfuran-2-carbonyl)piperidine

• ChemBase编号: 648965
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(C(=O)N2CCC(Cc3n(cnn3)C)CC2)oc(cc1)Oc1ccccc1
• Canonical SMILES: O=C(c1ccc(o1)Oc1ccccc1)N1CCC(CC1)Cc1nncn1C
• InChI: InChI=1S/C20H22N4O3/c1-23-14-21-22-18(23)13-15-9-11-24(12-10-15)20(25)17-7-8-19(27-17)26-16-5-3-2-4-6-16/h2-8,14-15H,9-13H2,1H3
• InChIKey: OFFMKNUJNDPJSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-1-(5-phenoxyfuran-2-carbonyl)piperidine
• IUPAC传统名: 4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-(5-phenoxyfuran-2-carbonyl)piperidine
• 别名: 4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-1-(5-phenoxy-2-furoyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6462442
• LogD (pH = 7.4): 1.647174
• Log P: 1.6471858
• 摩尔折射率: 101.6945 cm^3
• 极化性: 37.924084 Å^3
• 极化表面积: 73.39 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: 0
• Log P: 1.41
• LOG S: -3.07
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 5