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

• ChemBase编号: 670607
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: n1(c(nnc1CN(C)C)C1CN(C(=O)CNCc2ccccc2)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)C(=O)CNCc1ccccc1)C
• InChI: InChI=1S/C20H30N6O/c1-24(2)15-18-22-23-20(25(18)3)17-10-7-11-26(14-17)19(27)13-21-12-16-8-5-4-6-9-16/h4-6,8-9,17,21H,7,10-15H2,1-3H3
• InChIKey: BXBVBBSFZBCYCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(benzylamino)-1-(3-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(benzylamino)-1-(3-{5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl}piperidin-1-yl)ethanone
• 别名: N-benzyl-2-(3-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3295515
• LogD (pH = 7.4): -0.6226423
• Log P: 0.35797945
• 摩尔折射率: 109.0265 cm^3
• 极化性: 41.402412 Å^3
• 极化表面积: 66.29 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: 5
• 质子供体: 1
• Log P: 1.29
• LOG S: -3.0
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 7