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

• ChemBase编号: 455362
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: C(=O)(N1CCN(CC1)c1cnccc1)c1cc(C2CNCCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)C1CCCNC1)N1CCN(CC1)c1cccnc1
• InChI: InChI=1S/C21H26N4O/c26-21(18-5-1-4-17(14-18)19-6-2-8-22-15-19)25-12-10-24(11-13-25)20-7-3-9-23-16-20/h1,3-5,7,9,14,16,19,22H,2,6,8,10-13,15H2
• InChIKey: HMSVSYGFUIWRKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5290099
• LogD (pH = 7.4): -0.5035448
• Log P: 1.9748242
• 摩尔折射率: 104.6655 cm^3
• 极化性: 39.56089 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: 0.91
• LOG S: -2.53
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 3