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

• ChemBase编号: 366795
• 分子式: C23H30N2O4
• 平均质量: 398.4953
• 单一同位素质量: 398.22055745
• SMILES: N1(C(CN(Cc2ccc(C(=O)OC)cc2)CC1)CCO)Cc1cc(OC)ccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(c1)OC)Cc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C23H30N2O4/c1-28-22-5-3-4-19(14-22)16-25-12-11-24(17-21(25)10-13-26)15-18-6-8-20(9-7-18)23(27)29-2/h3-9,14,21,26H,10-13,15-17H2,1-2H3
• InChIKey: LENUXIUHXOTTMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.24338347
• LogD (pH = 7.4): 2.0129688
• Log P: 2.7616658
• 摩尔折射率: 114.5798 cm^3
• 极化性: 44.52815 Å^3
• 极化表面积: 62.24 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: 6
• 质子供体: 1
• Log P: 3.66
• LOG S: -1.48
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 7