2-{4-[(2,5-dimethylphenyl)methyl]-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 365170
• 分子式: C21H30N2O2
• 平均质量: 342.4751
• 单一同位素质量: 342.23072821
• SMILES: N1(C(CN(Cc2c(ccc(c2)C)C)CC1)CCO)Cc1oc(cc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)Cc1cc(C)ccc1C
• InChI: InChI=1S/C21H30N2O2/c1-16-4-5-17(2)19(12-16)13-22-9-10-23(20(14-22)8-11-24)15-21-7-6-18(3)25-21/h4-7,12,20,24H,8-11,13-15H2,1-3H3
• InChIKey: IDGYFQPHYOYAMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.9217415
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.43760923
• LogD (pH = 7.4): 2.2064126
• Log P: 3.2025108
• 摩尔折射率: 103.7143 cm^3
• 极化性: 39.7613 Å^3
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.4
• LOG S: -2.41
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 6