1-[4-(piperidin-3-yl)benzoyl]-4-(pyridin-4-yl)piperazine

• ChemBase编号: 387847
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: C(=O)(N1CCN(c2ccncc2)CC1)c1ccc(cc1)C1CNCCC1
• Canonical SMILES: O=C(c1ccc(cc1)C1CCCNC1)N1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C21H26N4O/c26-21(18-5-3-17(4-6-18)19-2-1-9-23-16-19)25-14-12-24(13-15-25)20-7-10-22-11-8-20/h3-8,10-11,19,23H,1-2,9,12-16H2
• InChIKey: XOKAPMFEWBRULT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(piperidin-3-yl)benzoyl]-4-(pyridin-4-yl)piperazine
• IUPAC传统名: 1-[4-(piperidin-3-yl)benzoyl]-4-(pyridin-4-yl)piperazine
• 别名: 1-(4-piperidin-3-ylbenzoyl)-4-pyridin-4-ylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2264252
• LogD (pH = 7.4): -1.3658565
• Log P: 1.9748242
• 摩尔折射率: 104.6655 cm^3
• 极化性: 39.556404 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.59
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 3