2-(4-{[5-(hydroxymethyl)furan-2-yl]methyl}-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl)ethan-1-ol

• ChemBase编号: 842290
• 分子式: C22H32N2O4
• 平均质量: 388.50048
• 单一同位素质量: 388.23620751
• SMILES: N1(Cc2c(c(c(cc2)OC)C)C)C(CN(Cc2oc(cc2)CO)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1C)C)OC)Cc1ccc(o1)CO
• InChI: InChI=1S/C22H32N2O4/c1-16-17(2)22(27-3)7-4-18(16)12-24-10-9-23(13-19(24)8-11-25)14-20-5-6-21(15-26)28-20/h4-7,19,25-26H,8-15H2,1-3H3
• InChIKey: HWULSIRGQUUZFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[5-(hydroxymethyl)furan-2-yl]methyl}-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[5-(hydroxymethyl)furan-2-yl]methyl}-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl)ethanol
• 别名: 2-[4-{[5-(hydroxymethyl)-2-furyl]methyl}-1-(4-methoxy-2,3-dimethylbenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 13.723253
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.48797172
• LogD (pH = 7.4): 1.2785324
• Log P: 1.9979296
• 摩尔折射率: 111.7212 cm^3
• 极化性: 42.96059 Å^3
• 极化表面积: 69.31 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: 6
• 质子供体: 2
• Log P: 2.73
• LOG S: -1.2
• 极化表面积: 69.31 Å^2
• 可自由旋转的化学键: 7