1-(3-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-2-[methyl(pyridin-3-ylmethyl)amino]ethan-1-one

• ChemBase编号: 545470
• 分子式: C20H31N7O
• 平均质量: 385.50644
• 单一同位素质量: 385.25900865
• SMILES: n1(c(nnc1CN(C)C)C1CN(C(=O)CN(Cc2cnccc2)C)CCC1)C
• Canonical SMILES: CN(CC(=O)N1CCCC(C1)c1nnc(n1C)CN(C)C)Cc1cccnc1
• InChI: InChI=1S/C20H31N7O/c1-24(2)14-18-22-23-20(26(18)4)17-8-6-10-27(13-17)19(28)15-25(3)12-16-7-5-9-21-11-16/h5,7,9,11,17H,6,8,10,12-15H2,1-4H3
• InChIKey: JTPAAAFULNMBOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-2-[methyl(pyridin-3-ylmethyl)amino]ethan-1-one
• IUPAC传统名: 1-(3-{5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl}piperidin-1-yl)-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
• 别名: 2-(3-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-N-methyl-2-oxo-N-(pyridin-3-ylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.7717972
• LogD (pH = 7.4): -0.61283696
• Log P: -0.47664505
• 摩尔折射率: 112.1643 cm^3
• 极化性: 42.34695 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.26
• LOG S: -2.24
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 7