({5-[1-(1-benzofuran-3-carbonyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

• ChemBase编号: 661170
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(C(=O)N2CCC(c3n(c(nn3)CN(C)C)C)CC2)coc2c1cccc2
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)C(=O)c1coc2c1cccc2)C
• InChI: InChI=1S/C20H25N5O2/c1-23(2)12-18-21-22-19(24(18)3)14-8-10-25(11-9-14)20(26)16-13-27-17-7-5-4-6-15(16)17/h4-7,13-14H,8-12H2,1-3H3
• InChIKey: LQSADJCLYFXRRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({5-[1-(1-benzofuran-3-carbonyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({5-[1-(1-benzofuran-3-carbonyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: ({5-[1-(1-benzofuran-3-ylcarbonyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.056446657
• LogD (pH = 7.4): 0.9311068
• Log P: 0.98244613
• 摩尔折射率: 105.9452 cm^3
• 极化性: 40.360546 Å^3
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.79
• LOG S: -2.55
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 4