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

• ChemBase编号: 558236
• 分子式: C20H27N7O
• 平均质量: 381.47468
• 单一同位素质量: 381.22770852
• SMILES: n1(c(nnc1C1CCN(Cc2c3c(non3)ccc2)CC1)CN(C)C)C1CC1
• Canonical SMILES: CN(Cc1nnc(n1C1CC1)C1CCN(CC1)Cc1cccc2c1non2)C
• InChI: InChI=1S/C20H27N7O/c1-25(2)13-18-21-22-20(27(18)16-6-7-16)14-8-10-26(11-9-14)12-15-4-3-5-17-19(15)24-28-23-17/h3-5,14,16H,6-13H2,1-2H3
• InChIKey: QLYGHCYFCCDTCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({5-[1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-4-yl]-4-cyclopropyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({5-[1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-4-yl]-4-cyclopropyl-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: ({5-[1-(2,1,3-benzoxadiazol-4-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: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.6980162
• LogD (pH = 7.4): 0.06107804
• Log P: 1.2823143
• 摩尔折射率: 110.063 cm^3
• 极化性: 42.029743 Å^3
• 极化表面积: 76.11 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: 7
• 质子供体: 0
• Log P: 1.1
• LOG S: -1.91
• 极化表面积: 76.11 Å^2
• 可自由旋转的化学键: 6