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

• ChemBase编号: 500541
• 分子式: C18H33N5
• 平均质量: 319.48812
• 单一同位素质量: 319.27359608
• SMILES: n1(c(nnc1C1CCN(CC2CCCC2)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)CC1CCCC1)CN(C)C
• InChI: InChI=1S/C18H33N5/c1-4-23-17(14-21(2)3)19-20-18(23)16-9-11-22(12-10-16)13-15-7-5-6-8-15/h15-16H,4-14H2,1-3H3
• InChIKey: DFXHASRUAWYXJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({5-[1-(cyclopentylmethyl)piperidin-4-yl]-4-ethyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({5-[1-(cyclopentylmethyl)piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: ({5-[1-(cyclopentylmethyl)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): -2.7213647
• LogD (pH = 7.4): -0.5291635
• Log P: 1.7687765
• 摩尔折射率: 98.055 cm^3
• 极化性: 37.165665 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: 2.78
• LOG S: -2.9
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6