3-(1-{1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}piperidin-4-yl)phenol

• ChemBase编号: 751476
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)N1CCC(c2cc(O)ccc2)CC1
• Canonical SMILES: Oc1cccc(c1)C1CCN(CC1)C(=O)c1nnn(c1)CCN1CCNCC1
• InChI: InChI=1S/C20H28N6O2/c27-18-3-1-2-17(14-18)16-4-8-25(9-5-16)20(28)19-15-26(23-22-19)13-12-24-10-6-21-7-11-24/h1-3,14-16,21,27H,4-13H2
• InChIKey: HGVOHJLIDKOSGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}piperidin-4-yl)phenol
• IUPAC传统名: 3-(1-{1-[2-(piperazin-1-yl)ethyl]-1,2,3-triazole-4-carbonyl}piperidin-4-yl)phenol
• 别名: 3-(1-{[1-(2-piperazin-1-ylethyl)-1H-1,2,3-triazol-4-yl]carbonyl}piperidin-4-yl)phenol

理论计算性质

JChem

• Acid pKa: 9.659207
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9880235
• LogD (pH = 7.4): -0.657413
• Log P: 0.6081992
• 摩尔折射率: 119.3592 cm^3
• 极化性: 41.084896 Å^3
• 极化表面积: 86.52 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: 2
• Log P: -0.45
• LOG S: -2.35
• 极化表面积: 86.52 Å^2
• 可自由旋转的化学键: 5