2-{1-cyclopentyl-4-[(2,4-dimethoxy-3-methylphenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 450524
• 分子式: C21H34N2O3
• 平均质量: 362.50626
• 单一同位素质量: 362.25694296
• SMILES: N1(C(CN(Cc2c(c(c(cc2)OC)C)OC)CC1)CCO)C1CCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1ccc(c(c1OC)C)OC
• InChI: InChI=1S/C21H34N2O3/c1-16-20(25-2)9-8-17(21(16)26-3)14-22-11-12-23(18-6-4-5-7-18)19(15-22)10-13-24/h8-9,18-19,24H,4-7,10-15H2,1-3H3
• InChIKey: WARYVDSZZMHRRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-cyclopentyl-4-[(2,4-dimethoxy-3-methylphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-cyclopentyl-4-[(2,4-dimethoxy-3-methylphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[1-cyclopentyl-4-(2,4-dimethoxy-3-methylbenzyl)-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): -0.531081
• LogD (pH = 7.4): 0.97913575
• Log P: 2.7441676
• 摩尔折射率: 105.8595 cm^3
• 极化性: 41.44082 Å^3
• 极化表面积: 45.17 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: 3.88
• LOG S: -1.54
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 5