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

• ChemBase编号: 392048
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: n1(c(nnc1C1CCN(Cc2oc3c(c2)cccc3)CC1)CN(C)C)C1CC1
• Canonical SMILES: CN(Cc1nnc(n1C1CC1)C1CCN(CC1)Cc1cc2c(o1)cccc2)C
• InChI: InChI=1S/C22H29N5O/c1-25(2)15-21-23-24-22(27(21)18-7-8-18)16-9-11-26(12-10-16)14-19-13-17-5-3-4-6-20(17)28-19/h3-6,13,16,18H,7-12,14-15H2,1-2H3
• InChIKey: BERIBGZKDBYJPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({5-[1-(1-benzofuran-2-ylmethyl)piperidin-4-yl]-4-cyclopropyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({5-[1-(1-benzofuran-2-ylmethyl)piperidin-4-yl]-4-cyclopropyl-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: ({5-[1-(1-benzofuran-2-ylmethyl)piperidin-4-yl]-4-cyclopropyl-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): -2.0760484
• LogD (pH = 7.4): 0.6493009
• Log P: 2.0114162
• 摩尔折射率: 112.7048 cm^3
• 极化性: 43.77774 Å^3
• 极化表面积: 50.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.08
• LOG S: -2.73
• 极化表面积: 50.33 Å^2
• 可自由旋转的化学键: 6