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

• ChemBase编号: 579357
• 分子式: C23H30N2O3
• 平均质量: 382.4959
• 单一同位素质量: 382.22564283
• SMILES: N1(C(CN(Cc2ccc(C(=O)OC)cc2)CC1)CCO)CCc1ccccc1
• Canonical SMILES: OCCC1CN(CCN1CCc1ccccc1)Cc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C23H30N2O3/c1-28-23(27)21-9-7-20(8-10-21)17-24-14-15-25(22(18-24)12-16-26)13-11-19-5-3-2-4-6-19/h2-10,22,26H,11-18H2,1H3
• InChIKey: HUTXIKDFPYKCCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[3-(2-hydroxyethyl)-4-(2-phenylethyl)piperazin-1-yl]methyl}benzoate
• IUPAC传统名: methyl 4-{[3-(2-hydroxyethyl)-4-(2-phenylethyl)piperazin-1-yl]methyl}benzoate
• 别名: methyl 4-{[3-(2-hydroxyethyl)-4-(2-phenylethyl)-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): 0.26653475
• LogD (pH = 7.4): 2.0024018
• Log P: 3.2079983
• 摩尔折射率: 112.8716 cm^3
• 极化性: 43.78637 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.06
• LOG S: -2.66
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8