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

• ChemBase编号: 313422
• 分子式: C22H34N2O3
• 平均质量: 374.51696
• 单一同位素质量: 374.25694296
• SMILES: N1(C(CN(Cc2ccc(C(=O)OC)cc2)CC1)CCO)CC1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1CC1CCCCC1)Cc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C22H34N2O3/c1-27-22(26)20-9-7-19(8-10-20)15-23-12-13-24(21(17-23)11-14-25)16-18-5-3-2-4-6-18/h7-10,18,21,25H,2-6,11-17H2,1H3
• InChIKey: RQCLKZXUMUEKHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.040258132
• LogD (pH = 7.4): 1.3407478
• Log P: 3.3091471
• 摩尔折射率: 109.249 cm^3
• 极化性: 42.74135 Å^3
• 极化表面积: 53.01 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: 4.61
• LOG S: -2.09
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7