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

• ChemBase编号: 767809
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: N1(C(CN(CC1)Cc1ccc(C(=O)OC)cc1)CCO)C1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCCC1)Cc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C21H32N2O3/c1-26-21(25)18-9-7-17(8-10-18)15-22-12-13-23(20(16-22)11-14-24)19-5-3-2-4-6-19/h7-10,19-20,24H,2-6,11-16H2,1H3
• InChIKey: RUZGXZYPKSIOKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[4-cyclohexyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl}benzoate
• IUPAC传统名: methyl 4-{[4-cyclohexyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl}benzoate
• 别名: methyl 4-{[4-cyclohexyl-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): -0.35919505
• LogD (pH = 7.4): 1.0129519
• Log P: 2.9941344
• 摩尔折射率: 104.5182 cm^3
• 极化性: 40.898624 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: 3.9
• LOG S: -2.28
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6