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

• ChemBase编号: 330050
• 分子式: C23H32N2O2
• 平均质量: 368.51238
• 单一同位素质量: 368.24637827
• SMILES: N1(C(CN(Cc2c3c(ccc2OC)cccc3)CC1)CCO)C1CCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1c(OC)ccc2c1cccc2
• InChI: InChI=1S/C23H32N2O2/c1-27-23-11-10-18-6-2-5-9-21(18)22(23)17-24-13-14-25(19-7-3-4-8-19)20(16-24)12-15-26/h2,5-6,9-11,19-20,26H,3-4,7-8,12-17H2,1H3
• InChIKey: JLYRPGKRQKFBNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-cyclopentyl-4-[(2-methoxynaphthalen-1-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-cyclopentyl-4-[(2-methoxynaphthalen-1-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-cyclopentyl-4-[(2-methoxy-1-naphthyl)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): 0.0626281
• LogD (pH = 7.4): 1.5154871
• Log P: 3.3778944
• 摩尔折射率: 110.8053 cm^3
• 极化性: 44.721104 Å^3
• 极化表面积: 35.94 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: 4.47
• LOG S: -2.29
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5