methyl 4-{[4-cyclopentyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl}benzoate

• ChemBase编号: 433176
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(C(CN(CC1)Cc1ccc(C(=O)OC)cc1)CCO)C1CCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C20H30N2O3/c1-25-20(24)17-8-6-16(7-9-17)14-21-11-12-22(18-4-2-3-5-18)19(15-21)10-13-23/h6-9,18-19,23H,2-5,10-15H2,1H3
• InChIKey: XZKDXGDPVKPEQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[4-cyclopentyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl}benzoate
• IUPAC传统名: methyl 4-{[4-cyclopentyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl}benzoate
• 别名: methyl 4-{[4-cyclopentyl-3-(2-hydroxyethyl)-1-piperazinyl]methyl}benzoate

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): -0.73476404
• LogD (pH = 7.4): 0.7632627
• Log P: 2.5495658
• 摩尔折射率: 99.9172 cm^3
• 极化性: 39.056267 Å^3
• 极化表面积: 53.01 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: 3.35
• LOG S: -1.94
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6