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

• ChemBase编号: 459014
• 分子式: C17H31N5
• 平均质量: 305.46154
• 单一同位素质量: 305.25794602
• SMILES: n1(c(nnc1CN(C)C)C1CN(CC2CCCC2)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)CC1CCCC1)C
• InChI: InChI=1S/C17H31N5/c1-20(2)13-16-18-19-17(21(16)3)15-9-6-10-22(12-15)11-14-7-4-5-8-14/h14-15H,4-13H2,1-3H3
• InChIKey: QVASODVUGIMGEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({5-[1-(cyclopentylmethyl)piperidin-3-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({5-[1-(cyclopentylmethyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: ({5-[1-(cyclopentylmethyl)piperidin-3-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): -2.901309
• LogD (pH = 7.4): -0.6736848
• Log P: 1.567876
• 摩尔折射率: 93.1524 cm^3
• 极化性: 35.322197 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.3
• LOG S: -2.38
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5