dimethyl({4-methyl-5-[1-(pyridine-3-carbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)amine

• ChemBase编号: 398208
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: n1(c(nnc1C1CCN(C(=O)c2cnccc2)CC1)CN(C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)C(=O)c1cccnc1)C
• InChI: InChI=1S/C17H24N6O/c1-21(2)12-15-19-20-16(22(15)3)13-6-9-23(10-7-13)17(24)14-5-4-8-18-11-14/h4-5,8,11,13H,6-7,9-10,12H2,1-3H3
• InChIKey: NRKLWLOREHTZJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({4-methyl-5-[1-(pyridine-3-carbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)amine
• IUPAC传统名: dimethyl({4-methyl-5-[1-(pyridine-3-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)amine
• 别名: N,N-dimethyl-1-{4-methyl-5-[1-(pyridin-3-ylcarbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4381886
• LogD (pH = 7.4): -0.4457517
• Log P: -0.39434966
• 摩尔折射率: 94.9472 cm^3
• 极化性: 35.09104 Å^3
• 极化表面积: 67.15 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: -0.83
• LOG S: -2.2
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4