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

• ChemBase编号: 411486
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: C1(C(C1)(CC)CC)C(=O)N1CCC(n2nnc(c2)CN(C)C)CC1
• Canonical SMILES: CCC1(CC)CC1C(=O)N1CCC(CC1)n1nnc(c1)CN(C)C
• InChI: InChI=1S/C18H31N5O/c1-5-18(6-2)11-16(18)17(24)22-9-7-15(8-10-22)23-13-14(19-20-23)12-21(3)4/h13,15-16H,5-12H2,1-4H3
• InChIKey: ZYYRFEHDCHFTGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[1-(2,2-diethylcyclopropanecarbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)dimethylamine
• IUPAC传统名: ({1-[1-(2,2-diethylcyclopropanecarbonyl)piperidin-4-yl]-1,2,3-triazol-4-yl}methyl)dimethylamine
• 别名: 1-(1-{1-[(2,2-diethylcyclopropyl)carbonyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.16510624
• LogD (pH = 7.4): 1.4398702
• Log P: 1.5527989
• 摩尔折射率: 106.6861 cm^3
• 极化性: 36.999584 Å^3
• 极化表面积: 54.26 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: 0.41
• LOG S: -1.98
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6