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

• ChemBase编号: 669348
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)CN1CC(c2nnc[nH]2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)c(C)c(o2)CN1CCCC(C1)c1nnc[nH]1
• InChI: InChI=1S/C18H22N4O/c1-12-5-6-16-15(8-12)13(2)17(23-16)10-22-7-3-4-14(9-22)18-19-11-20-21-18/h5-6,8,11,14H,3-4,7,9-10H2,1-2H3,(H,19,20,21)
• InChIKey: NSXVJKFYEFIKHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.550808
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8030109
• LogD (pH = 7.4): 0.6584853
• Log P: 1.8049241
• 摩尔折射率: 92.6556 cm^3
• 极化性: 35.534676 Å^3
• 极化表面积: 57.95 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: 4
• 质子供体: 1
• Log P: 2.77
• LOG S: -2.82
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 3