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

• ChemBase编号: 701438
• 分子式: C18H30N2O2
• 平均质量: 306.443
• 单一同位素质量: 306.23072821
• SMILES: N1(C(CN(Cc2oc(cc2)CC)CC1)CCO)C1CCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1ccc(o1)CC
• InChI: InChI=1S/C18H30N2O2/c1-2-17-7-8-18(22-17)14-19-10-11-20(15-5-3-4-6-15)16(13-19)9-12-21/h7-8,15-16,21H,2-6,9-14H2,1H3
• InChIKey: JTXOSBQHZFZEDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8127061
• LogD (pH = 7.4): 0.83012986
• Log P: 2.3284192
• 摩尔折射率: 89.9565 cm^3
• 极化性: 35.109303 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: 3.58
• LOG S: -1.47
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 5