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

• ChemBase编号: 553236
• 分子式: C17H30N6O
• 平均质量: 334.4597
• 单一同位素质量: 334.24810961
• SMILES: n1(c(nnc1C1CCN(C(=O)CC)CC1)CN1CCN(CC1)C)C
• Canonical SMILES: CCC(=O)N1CCC(CC1)c1nnc(n1C)CN1CCN(CC1)C
• InChI: InChI=1S/C17H30N6O/c1-4-16(24)23-7-5-14(6-8-23)17-19-18-15(21(17)3)13-22-11-9-20(2)10-12-22/h14H,4-13H2,1-3H3
• InChIKey: VMSTXBZJDUFQCY-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)propan-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)propan-1-one
• 别名: 1-methyl-4-{[4-methyl-5-(1-propionylpiperidin-4-yl)-4H-1,2,4-triazol-3-yl]methyl}piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.774212
• LogD (pH = 7.4): -1.0401361
• Log P: -0.48319626
• 摩尔折射率: 97.1106 cm^3
• 极化性: 36.61297 Å^3
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.17
• LOG S: -2.8
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 4