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

• ChemBase编号: 842822
• 分子式: C20H35N3O2
• 平均质量: 349.5108
• 单一同位素质量: 349.27292738
• SMILES: N1(C(CN(CC2CCN(CC2)C(C)C)CC1)CCO)Cc1occc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccco1)CC1CCN(CC1)C(C)C
• InChI: InChI=1S/C20H35N3O2/c1-17(2)22-8-5-18(6-9-22)14-21-10-11-23(19(15-21)7-12-24)16-20-4-3-13-25-20/h3-4,13,17-19,24H,5-12,14-16H2,1-2H3
• InChIKey: XDILVTJSHQXKPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(furan-2-ylmethyl)-4-{[1-(propan-2-yl)piperidin-4-yl]methyl}piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(furan-2-ylmethyl)-4-[(1-isopropylpiperidin-4-yl)methyl]piperazin-2-yl]ethanol
• 别名: 2-{1-(2-furylmethyl)-4-[(1-isopropylpiperidin-4-yl)methyl]piperazin-2-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921742
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.7880907
• LogD (pH = 7.4): -1.975605
• Log P: 1.5124235
• 摩尔折射率: 103.3061 cm^3
• 极化性: 40.39864 Å^3
• 极化表面积: 43.09 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: 2.75
• LOG S: -3.08
• 极化表面积: 43.09 Å^2
• 可自由旋转的化学键: 7