2-(4-{[5-(4-chlorophenyl)furan-2-yl]methyl}-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl)ethan-1-ol

• ChemBase编号: 351443
• 分子式: C25H36ClN3O2
• 平均质量: 446.02524
• 单一同位素质量: 445.24960509
• SMILES: N1(C(CN(Cc2oc(cc2)c2ccc(cc2)Cl)CC1)CCO)C1CCN(CC1)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1ccc(o1)c1ccc(cc1)Cl
• InChI: InChI=1S/C25H36ClN3O2/c1-19(2)28-12-9-22(10-13-28)29-15-14-27(17-23(29)11-16-30)18-24-7-8-25(31-24)20-3-5-21(26)6-4-20/h3-8,19,22-23,30H,9-18H2,1-2H3
• InChIKey: MDPMYGUAEAFIOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[5-(4-chlorophenyl)furan-2-yl]methyl}-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[5-(4-chlorophenyl)furan-2-yl]methyl}-1-(1-isopropylpiperidin-4-yl)piperazin-2-yl)ethanol
• 别名: 2-[4-{[5-(4-chlorophenyl)-2-furyl]methyl}-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): -2.602731
• LogD (pH = 7.4): 0.4290056
• Log P: 3.223094
• 摩尔折射率: 128.3066 cm^3
• 极化性: 51.38442 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: 4.88
• LOG S: -2.74
• 极化表面积: 43.09 Å^2
• 可自由旋转的化学键: 6