2-{1-[(5-methylfuran-2-yl)methyl]-4-{[4-(propan-2-yloxy)phenyl]methyl}piperazin-2-yl}ethan-1-ol

• ChemBase编号: 602131
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: N1(C(CN(Cc2ccc(OC(C)C)cc2)CC1)CCO)Cc1oc(cc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)Cc1ccc(cc1)OC(C)C
• InChI: InChI=1S/C22H32N2O3/c1-17(2)26-21-8-5-19(6-9-21)14-23-11-12-24(20(15-23)10-13-25)16-22-7-4-18(3)27-22/h4-9,17,20,25H,10-16H2,1-3H3
• InChIKey: HSWKGXWYALVYHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(5-methylfuran-2-yl)methyl]-4-{[4-(propan-2-yloxy)phenyl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(4-isopropoxyphenyl)methyl]-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{4-(4-isopropoxybenzyl)-1-[(5-methyl-2-furyl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.9217415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3576599
• LogD (pH = 7.4): 2.1179106
• Log P: 2.7913797
• 摩尔折射率: 109.2625 cm^3
• 极化性: 42.424526 Å^3
• 极化表面积: 49.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.21
• LOG S: -1.97
• 极化表面积: 49.08 Å^2
• 可自由旋转的化学键: 7