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

• ChemBase编号: 434709
• 分子式: C18H30N6O2
• 平均质量: 362.4698
• 单一同位素质量: 362.24302423
• SMILES: n1(c(nnc1C1CCN(C(=O)N2CCOCC2)CC1)CN(C)C)C1CC1
• Canonical SMILES: CN(Cc1nnc(n1C1CC1)C1CCN(CC1)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C18H30N6O2/c1-21(2)13-16-19-20-17(24(16)15-3-4-15)14-5-7-22(8-6-14)18(25)23-9-11-26-12-10-23/h14-15H,3-13H2,1-2H3
• InChIKey: JCQBFQYHPGUPQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-cyclopropyl-5-[1-(morpholine-4-carbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({4-cyclopropyl-5-[1-(morpholine-4-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: ({4-cyclopropyl-5-[1-(morpholin-4-ylcarbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6995734
• LogD (pH = 7.4): -0.72018635
• Log P: -0.669981
• 摩尔折射率: 101.1894 cm^3
• 极化性: 38.05846 Å^3
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.47
• LOG S: -2.75
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 4