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

• ChemBase编号: 752041
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: n1(c(nnc1C1CCN(CC1)C1CCOCC1)CN(C)C)C1CC1
• Canonical SMILES: CN(Cc1nnc(n1C1CC1)C1CCN(CC1)C1CCOCC1)C
• InChI: InChI=1S/C18H31N5O/c1-21(2)13-17-19-20-18(23(17)16-3-4-16)14-5-9-22(10-6-14)15-7-11-24-12-8-15/h14-16H,3-13H2,1-2H3
• InChIKey: QRINHRGJOZBIOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-cyclopropyl-5-[1-(oxan-4-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({4-cyclopropyl-5-[1-(oxan-4-yl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: ({4-cyclopropyl-5-[1-(tetrahydro-2H-pyran-4-yl)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): -4.226456
• LogD (pH = 7.4): -1.7870239
• Log P: 0.1690046
• 摩尔折射率: 97.8491 cm^3
• 极化性: 37.12655 Å^3
• 极化表面积: 46.42 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: 5
• 质子供体: 0
• Log P: 2.05
• LOG S: -2.37
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 5