2-(1-cyclohexyl-4-{[5-(methoxymethyl)furan-2-yl]methyl}piperazin-2-yl)ethan-1-ol

• ChemBase编号: 688495
• 分子式: C19H32N2O3
• 平均质量: 336.46898
• 单一同位素质量: 336.24129289
• SMILES: N1(C(CN(Cc2oc(cc2)COC)CC1)CCO)C1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCCC1)Cc1ccc(o1)COC
• InChI: InChI=1S/C19H32N2O3/c1-23-15-19-8-7-18(24-19)14-20-10-11-21(17(13-20)9-12-22)16-5-3-2-4-6-16/h7-8,16-17,22H,2-6,9-15H2,1H3
• InChIKey: PKCZISMXKBUIQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3794246
• LogD (pH = 7.4): 0.18987608
• Log P: 1.846682
• 摩尔折射率: 96.3284 cm^3
• 极化性: 37.71461 Å^3
• 极化表面积: 49.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.89
• LOG S: -1.08
• 极化表面积: 49.08 Å^2
• 可自由旋转的化学键: 6