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

• ChemBase编号: 386357
• 分子式: C19H34N6O2
• 平均质量: 378.51226
• 单一同位素质量: 378.27432436
• SMILES: n1(c(nnc1C1CCN(C(=O)COC(C)C)CC1)CN1CCN(CC1)C)C
• Canonical SMILES: CN1CCN(CC1)Cc1nnc(n1C)C1CCN(CC1)C(=O)COC(C)C
• InChI: InChI=1S/C19H34N6O2/c1-15(2)27-14-18(26)25-7-5-16(6-8-25)19-21-20-17(23(19)4)13-24-11-9-22(3)10-12-24/h15-16H,5-14H2,1-4H3
• InChIKey: YYVRTIPEEKYWLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-2-(propan-2-yloxy)ethan-1-one
• IUPAC传统名: 2-isopropoxy-1-(4-{4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)ethanone
• 别名: 1-({5-[1-(isopropoxyacetyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)-4-methylpiperazine

理论计算性质

JChem

• Acid pKa: 19.811428
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.8754861
• LogD (pH = 7.4): -1.1414105
• Log P: -0.5844707
• 摩尔折射率: 108.1045 cm^3
• 极化性: 40.996887 Å^3
• 极化表面积: 66.73 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: 6
• 质子供体: 0
• Log P: 0.02
• LOG S: -3.29
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 6