2-[1-(2,2-dimethylpropyl)-4-[1-(furan-2-ylmethyl)piperidin-4-yl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 793451
• 分子式: C21H37N3O2
• 平均质量: 363.53738
• 单一同位素质量: 363.28857744
• SMILES: N1(CC(N(CC(C)(C)C)CC1)CCO)C1CCN(Cc2occc2)CC1
• Canonical SMILES: OCCC1CN(CCN1CC(C)(C)C)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C21H37N3O2/c1-21(2,3)17-24-12-11-23(15-19(24)8-13-25)18-6-9-22(10-7-18)16-20-5-4-14-26-20/h4-5,14,18-19,25H,6-13,15-17H2,1-3H3
• InChIKey: OOXANRWQODNHEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,2-dimethylpropyl)-4-[1-(furan-2-ylmethyl)piperidin-4-yl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(2,2-dimethylpropyl)-4-[1-(furan-2-ylmethyl)piperidin-4-yl]piperazin-2-yl]ethanol
• 别名: 2-{1-(2,2-dimethylpropyl)-4-[1-(2-furylmethyl)-4-piperidinyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.1056128
• LogD (pH = 7.4): -0.7978669
• Log P: 1.9007437
• 摩尔折射率: 107.463 cm^3
• 极化性: 42.242035 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: 1.66
• LOG S: -0.7
• 极化表面积: 43.09 Å^2
• 可自由旋转的化学键: 7