1-[(1-methylpiperidin-4-yl)methyl]-4-[3-(4H-1,2,4-triazol-4-yl)benzoyl]piperazine

• ChemBase编号: 568606
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: n1(c2cc(C(=O)N3CCN(CC4CCN(CC4)C)CC3)ccc2)cnnc1
• Canonical SMILES: CN1CCC(CC1)CN1CCN(CC1)C(=O)c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C20H28N6O/c1-23-7-5-17(6-8-23)14-24-9-11-25(12-10-24)20(27)18-3-2-4-19(13-18)26-15-21-22-16-26/h2-4,13,15-17H,5-12,14H2,1H3
• InChIKey: LWSYUUQDXBAAQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methylpiperidin-4-yl)methyl]-4-[3-(4H-1,2,4-triazol-4-yl)benzoyl]piperazine
• IUPAC传统名: 1-[(1-methylpiperidin-4-yl)methyl]-4-[3-(1,2,4-triazol-4-yl)benzoyl]piperazine
• 别名: 1-[(1-methylpiperidin-4-yl)methyl]-4-[3-(4H-1,2,4-triazol-4-yl)benzoyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.904642
• LogD (pH = 7.4): -1.7897472
• Log P: 0.40847751
• 摩尔折射率: 119.4136 cm^3
• 极化性: 41.21816 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: 0.33
• LOG S: -3.48
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 4