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

• ChemBase编号: 495176
• 分子式: C18H23ClN2O2
• 平均质量: 334.84042
• 单一同位素质量: 334.14480567
• SMILES: c1(oc(cc1)CN1CC(N(CC1)C)CCO)c1c(Cl)cccc1
• Canonical SMILES: OCCC1CN(CCN1C)Cc1ccc(o1)c1ccccc1Cl
• InChI: InChI=1S/C18H23ClN2O2/c1-20-9-10-21(12-14(20)8-11-22)13-15-6-7-18(23-15)16-4-2-3-5-17(16)19/h2-7,14,22H,8-13H2,1H3
• InChIKey: INQYXBDWBAKYFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[5-(2-chlorophenyl)furan-2-yl]methyl}-1-methylpiperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[5-(2-chlorophenyl)furan-2-yl]methyl}-1-methylpiperazin-2-yl)ethanol
• 别名: 2-(4-{[5-(2-chlorophenyl)-2-furyl]methyl}-1-methyl-2-piperazinyl)ethanol

理论计算性质

JChem

• Acid pKa: 15.921778
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.21441516
• LogD (pH = 7.4): 1.5602654
• Log P: 2.4229047
• 摩尔折射率: 93.6881 cm^3
• 极化性: 37.697933 Å^3
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.82
• LOG S: -1.92
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 5