2-{1-cyclopentyl-4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 564829
• 分子式: C21H34N2O3
• 平均质量: 362.50626
• 单一同位素质量: 362.25694296
• SMILES: N1(C(CN(Cc2cc(c(cc2)OC)OCC)CC1)CCO)C1CCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1ccc(c(c1)OCC)OC
• InChI: InChI=1S/C21H34N2O3/c1-3-26-21-14-17(8-9-20(21)25-2)15-22-11-12-23(18-6-4-5-7-18)19(16-22)10-13-24/h8-9,14,18-19,24H,3-7,10-13,15-16H2,1-2H3
• InChIKey: AWISNNBYGPGURX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-cyclopentyl-4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-cyclopentyl-4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[1-cyclopentyl-4-(3-ethoxy-4-methoxybenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.70999193
• LogD (pH = 7.4): 0.7674616
• Log P: 2.5875542
• 摩尔折射率: 105.5669 cm^3
• 极化性: 41.51779 Å^3
• 极化表面积: 45.17 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: 5
• 质子供体: 1
• Log P: 3.56
• LOG S: -1.14
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 5