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

• ChemBase编号: 785051
• 分子式: C18H30N2O3
• 平均质量: 322.4424
• 单一同位素质量: 322.22564283
• SMILES: N1(C(CN(Cc2oc(cc2)COC)CC1)CCO)C1CCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1ccc(o1)COC
• InChI: InChI=1S/C18H30N2O3/c1-22-14-18-7-6-17(23-18)13-19-9-10-20(15-4-2-3-5-15)16(12-19)8-11-21/h6-7,15-16,21H,2-5,8-14H2,1H3
• InChIKey: WGSNNVSSUZZIRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-cyclopentyl-4-{[5-(methoxymethyl)furan-2-yl]methyl}piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(1-cyclopentyl-4-{[5-(methoxymethyl)furan-2-yl]methyl}piperazin-2-yl)ethanol
• 别名: 2-(1-cyclopentyl-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): -1.7126706
• LogD (pH = 7.4): -0.052840866
• Log P: 1.4021133
• 摩尔折射率: 91.7274 cm^3
• 极化性: 35.874016 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: 2.33
• LOG S: -0.73
• 极化表面积: 49.08 Å^2
• 可自由旋转的化学键: 6