2-(4-{[5-(3-chlorophenyl)furan-2-yl]methyl}-1-methylpiperazin-2-yl)ethan-1-ol

• ChemBase编号: 416572
• 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)c1cc(Cl)ccc1
• Canonical SMILES: OCCC1CN(CCN1C)Cc1ccc(o1)c1cccc(c1)Cl
• InChI: InChI=1S/C18H23ClN2O2/c1-20-8-9-21(12-16(20)7-10-22)13-17-5-6-18(23-17)14-3-2-4-15(19)11-14/h2-6,11,16,22H,7-10,12-13H2,1H3
• InChIKey: GHZDIHIOVHHDEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[5-(3-chlorophenyl)furan-2-yl]methyl}-1-methylpiperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[5-(3-chlorophenyl)furan-2-yl]methyl}-1-methylpiperazin-2-yl)ethanol
• 别名: 2-(4-{[5-(3-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): -0.23125395
• LogD (pH = 7.4): 1.5433571
• Log P: 2.4229047
• 摩尔折射率: 93.6881 cm^3
• 极化性: 37.68374 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: 4.07
• LOG S: -2.26
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 5