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

• ChemBase编号: 540154
• 分子式: C18H33N7O
• 平均质量: 363.50092
• 单一同位素质量: 363.27465871
• SMILES: n1(c(nnc1C1CCN(C(=O)CN(C)C)CC1)CN1CCN(CC1)C)C
• Canonical SMILES: CN(CC(=O)N1CCC(CC1)c1nnc(n1C)CN1CCN(CC1)C)C
• InChI: InChI=1S/C18H33N7O/c1-21(2)14-17(26)25-7-5-15(6-8-25)18-20-19-16(23(18)4)13-24-11-9-22(3)10-12-24/h15H,5-14H2,1-4H3
• InChIKey: GZLCZXQCNHALEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -5.573633
• LogD (pH = 7.4): -2.2026367
• Log P: -1.2922336
• 摩尔折射率: 105.9127 cm^3
• 极化性: 39.98045 Å^3
• 极化表面积: 60.74 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: 6
• 质子供体: 0
• Log P: -0.72
• LOG S: -2.54
• 极化表面积: 60.74 Å^2
• 可自由旋转的化学键: 5