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

• ChemBase编号: 623470
• 分子式: C21H36N4O
• 平均质量: 360.53674
• 单一同位素质量: 360.28891179
• SMILES: N1(C(CN(Cc2nc(ccc2)C)CC1)CCO)C1CCN(CC1)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1cccc(n1)C
• InChI: InChI=1S/C21H36N4O/c1-17(2)24-10-7-20(8-11-24)25-13-12-23(16-21(25)9-14-26)15-19-6-4-5-18(3)22-19/h4-6,17,20-21,26H,7-16H2,1-3H3
• InChIKey: ZRKWMSDHGHBICQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.9908996
• LogD (pH = 7.4): -1.3082675
• Log P: 0.9867457
• 摩尔折射率: 108.0096 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.9
• LOG S: -0.86
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 5