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

• ChemBase编号: 349708
• 分子式: C25H37N3O2
• 平均质量: 411.58018
• 单一同位素质量: 411.28857744
• SMILES: N1(C(CN(CC1)Cc1ccc(c2occc2)cc1)CCO)C1CCN(CC1)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C25H37N3O2/c1-20(2)27-12-9-23(10-13-27)28-15-14-26(19-24(28)11-16-29)18-21-5-7-22(8-6-21)25-4-3-17-30-25/h3-8,17,20,23-24,29H,9-16,18-19H2,1-2H3
• InChIKey: HJJOAPMOSNFVMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2626116
• LogD (pH = 7.4): -0.24335575
• Log P: 2.699048
• 摩尔折射率: 123.6243 cm^3
• 极化性: 49.55874 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: 4.17
• LOG S: -2.18
• 极化表面积: 43.09 Å^2
• 可自由旋转的化学键: 6