2-{1-[(6-methylpyridin-2-yl)methyl]-4-(1-propylpiperidin-4-yl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 701831
• 分子式: C21H36N4O
• 平均质量: 360.53674
• 单一同位素质量: 360.28891179
• SMILES: N1(CC(N(Cc2nc(ccc2)C)CC1)CCO)C1CCN(CC1)CCC
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)C1CCN(CC1)CCC
• InChI: InChI=1S/C21H36N4O/c1-3-10-23-11-7-20(8-12-23)25-14-13-24(21(17-25)9-15-26)16-19-6-4-5-18(2)22-19/h4-6,20-21,26H,3,7-17H2,1-2H3
• InChIKey: AFYSFDQFHZXMRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(6-methylpyridin-2-yl)methyl]-4-(1-propylpiperidin-4-yl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(6-methylpyridin-2-yl)methyl]-4-(1-propylpiperidin-4-yl)piperazin-2-yl}ethanol
• 别名: 2-[1-[(6-methyl-2-pyridinyl)methyl]-4-(1-propyl-4-piperidinyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921742
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.950376
• LogD (pH = 7.4): -1.3420428
• Log P: 1.0926931
• 摩尔折射率: 108.1148 cm^3
• 极化性: 42.57298 Å^3
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.08
• LOG S: -1.01
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 5