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

• ChemBase编号: 472156
• 分子式: C19H35N5
• 平均质量: 333.5147
• 单一同位素质量: 333.28924615
• SMILES: n1(c(nnc1C1CCN(CC2CCCCC2)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1CN(C)C)C1CCN(CC1)CC1CCCCC1
• InChI: InChI=1S/C19H35N5/c1-4-24-18(15-22(2)3)20-21-19(24)17-10-12-23(13-11-17)14-16-8-6-5-7-9-16/h16-17H,4-15H2,1-3H3
• InChIKey: MRXMMWALSXWTPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({5-[1-(cyclohexylmethyl)piperidin-4-yl]-4-ethyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({5-[1-(cyclohexylmethyl)piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: ({5-[1-(cyclohexylmethyl)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): -2.2880106
• LogD (pH = 7.4): -0.14375375
• Log P: 2.2133453
• 摩尔折射率: 102.656 cm^3
• 极化性: 39.00934 Å^3
• 极化表面积: 37.19 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: 4
• 质子供体: 0
• Log P: 3.35
• LOG S: -3.48
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6