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

• ChemBase编号: 666584
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: N1(CC(N(Cc2nc(ccc2)C)CC1)CCO)C1CCN(Cc2occc2)CC1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C23H34N4O2/c1-19-4-2-5-20(24-19)16-26-12-13-27(17-22(26)9-14-28)21-7-10-25(11-8-21)18-23-6-3-15-29-23/h2-6,15,21-22,28H,7-14,16-18H2,1H3
• InChIKey: SQTBQJKUNWOLDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(furan-2-ylmethyl)piperidin-4-yl]-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[1-(furan-2-ylmethyl)piperidin-4-yl]-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{4-[1-(2-furylmethyl)-4-piperidinyl]-1-[(6-methyl-2-pyridinyl)methyl]-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): -3.472918
• LogD (pH = 7.4): -0.5228491
• Log P: 0.99808246
• 摩尔折射率: 115.8457 cm^3
• 极化性: 45.332157 Å^3
• 极化表面积: 55.98 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: 6
• 质子供体: 1
• Log P: 1.87
• LOG S: -1.23
• 极化表面积: 55.98 Å^2
• 可自由旋转的化学键: 7