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

• ChemBase编号: 346015
• 分子式: C17H26N6
• 平均质量: 314.42854
• 单一同位素质量: 314.22189486
• SMILES: n1(c(nnc1CN(C)C)C1CN(Cc2ccncc2)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)Cc1ccncc1)C
• InChI: InChI=1S/C17H26N6/c1-21(2)13-16-19-20-17(22(16)3)15-5-4-10-23(12-15)11-14-6-8-18-9-7-14/h6-9,15H,4-5,10-13H2,1-3H3
• InChIKey: XQOBGUGVJXAWBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({4-methyl-5-[1-(pyridin-4-ylmethyl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methyl)amine
• IUPAC传统名: dimethyl({4-methyl-5-[1-(pyridin-4-ylmethyl)piperidin-3-yl]-1,2,4-triazol-3-yl}methyl)amine
• 别名: N,N-dimethyl-1-{4-methyl-5-[1-(pyridin-4-ylmethyl)piperidin-3-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): -3.537639
• LogD (pH = 7.4): -0.7736947
• Log P: 0.40496212
• 摩尔折射率: 94.4641 cm^3
• 极化性: 35.53386 Å^3
• 极化表面积: 50.08 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: 0.26
• LOG S: -0.72
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5