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

• ChemBase编号: 793676
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: n1(c(nnc1C1CCN(Cc2oc3c(c2)cccc3)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1cc2c(o1)cccc2)CN(C)C
• InChI: InChI=1S/C21H29N5O/c1-4-26-20(15-24(2)3)22-23-21(26)16-9-11-25(12-10-16)14-18-13-17-7-5-6-8-19(17)27-18/h5-8,13,16H,4,9-12,14-15H2,1-3H3
• InChIKey: WUHLDGIKSFNDST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({5-[1-(1-benzofuran-2-ylmethyl)piperidin-4-yl]-4-ethyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({5-[1-(1-benzofuran-2-ylmethyl)piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: ({5-[1-(1-benzofuran-2-ylmethyl)piperidin-4-yl]-4-ethyl-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): -2.1911156
• LogD (pH = 7.4): 0.53790796
• Log P: 1.9026595
• 摩尔折射率: 110.2422 cm^3
• 极化性: 42.667976 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: 2.64
• LOG S: -3.13
• 极化表面积: 50.33 Å^2
• 可自由旋转的化学键: 6