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

• ChemBase编号: 359832
• 分子式: C16H24N2O3
• 平均质量: 292.37336
• 单一同位素质量: 292.17869264
• SMILES: N1(C(CN(Cc2ccc(C(=O)OC)cc2)CC1)CCO)C
• Canonical SMILES: OCCC1CN(CCN1C)Cc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C16H24N2O3/c1-17-8-9-18(12-15(17)7-10-19)11-13-3-5-14(6-4-13)16(20)21-2/h3-6,15,19H,7-12H2,1-2H3
• InChIKey: LXSBCRVLWWPZGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921778
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5536635
• LogD (pH = 7.4): 0.21646936
• Log P: 1.1948639
• 摩尔折射率: 83.504 cm^3
• 极化性: 32.41835 Å^3
• 极化表面积: 53.01 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: 5
• 质子供体: 1
• Log P: 1.96
• LOG S: -0.29
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5