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

• ChemBase编号: 718218
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: n1(c(nnc1C1CCN(C(=O)C2CCCC2)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1CN(C)C)C1CCN(CC1)C(=O)C1CCCC1
• InChI: InChI=1S/C18H31N5O/c1-4-23-16(13-21(2)3)19-20-17(23)14-9-11-22(12-10-14)18(24)15-7-5-6-8-15/h14-15H,4-13H2,1-3H3
• InChIKey: HGWDVLWMGIAFKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-(1-cyclopentanecarbonylpiperidin-4-yl)-4-ethyl-4H-1,2,4-triazol-3-yl]methyl}dimethylamine
• IUPAC传统名: {[5-(1-cyclopentanecarbonylpiperidin-4-yl)-4-ethyl-1,2,4-triazol-3-yl]methyl}dimethylamine
• 别名: ({5-[1-(cyclopentylcarbonyl)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): -0.039703675
• LogD (pH = 7.4): 0.94407743
• Log P: 0.9948898
• 摩尔折射率: 97.7834 cm^3
• 极化性: 36.923805 Å^3
• 极化表面积: 54.26 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: 1.66
• LOG S: -3.05
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5