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

• ChemBase编号: 660691
• 分子式: C20H29N7
• 平均质量: 367.49116
• 单一同位素质量: 367.24844396
• SMILES: n1(c(nnc1C1CCN(Cc2nc3c([nH]2)cccc3)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1nc2c([nH]1)cccc2)CN(C)C
• InChI: InChI=1S/C20H29N7/c1-4-27-19(14-25(2)3)23-24-20(27)15-9-11-26(12-10-15)13-18-21-16-7-5-6-8-17(16)22-18/h5-8,15H,4,9-14H2,1-3H3,(H,21,22)
• InChIKey: ISZCURMKWCJQAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({5-[1-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-4-yl]-4-ethyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({5-[1-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: ({5-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-4-ethyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

理论计算性质

JChem

• Acid pKa: 11.480457
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5813996
• LogD (pH = 7.4): 0.9168045
• Log P: 1.1829597
• 摩尔折射率: 109.7611 cm^3
• 极化性: 42.607193 Å^3
• 极化表面积: 65.87 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: 1
• Log P: 2.14
• LOG S: -2.7
• 极化表面积: 65.87 Å^2
• 可自由旋转的化学键: 6