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

• ChemBase编号: 755933
• 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)CN(c2ccccc2)C)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)C(=O)CN(c1ccccc1)C)C
• InChI: InChI=1S/C20H30N6O/c1-23(2)14-18-21-22-20(25(18)4)16-9-8-12-26(13-16)19(27)15-24(3)17-10-6-5-7-11-17/h5-7,10-11,16H,8-9,12-15H2,1-4H3
• InChIKey: LGWUKZDUXPDCIW-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(phenyl)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(phenyl)amino]ethanone
• 别名: N-[2-(3-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-2-oxoethyl]-N-methylaniline

理论计算性质

JChem

• Acid pKa: 18.584845
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.1299794
• LogD (pH = 7.4): 0.85648745
• Log P: 0.9076745
• 摩尔折射率: 110.2071 cm^3
• 极化性: 41.019276 Å^3
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.49
• LOG S: -3.17
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 6