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

• ChemBase编号: 772555
• 分子式: C18H32N6O
• 平均质量: 348.48628
• 单一同位素质量: 348.26375967
• SMILES: n1(c(nnc1C1CCN(C(=O)CCC)CC1)CN1CCN(CC1)C)C
• Canonical SMILES: CCCC(=O)N1CCC(CC1)c1nnc(n1C)CN1CCN(CC1)C
• InChI: InChI=1S/C18H32N6O/c1-4-5-17(25)24-8-6-15(7-9-24)18-20-19-16(22(18)3)14-23-12-10-21(2)11-13-23/h15H,4-14H2,1-3H3
• InChIKey: MKWQISOQTYEZOG-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)butan-1-one
• IUPAC传统名: 1-(4-{4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)butan-1-one
• 别名: 1-{[5-(1-butyrylpiperidin-4-yl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.3296432
• LogD (pH = 7.4): -0.5955674
• Log P: -0.0386276
• 摩尔折射率: 101.7116 cm^3
• 极化性: 38.45217 Å^3
• 极化表面积: 57.5 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: 5
• 质子供体: 0
• Log P: 0.36
• LOG S: -2.05
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 5