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

• ChemBase编号: 378914
• 分子式: C24H32N2O4
• 平均质量: 412.52188
• 单一同位素质量: 412.23620751
• SMILES: N1(C(CN(Cc2ccc(C(=O)OC)cc2)CC1)CCO)Cc1cc(c(cc1)OC)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)C)OC)Cc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C24H32N2O4/c1-18-14-20(6-9-23(18)29-2)16-26-12-11-25(17-22(26)10-13-27)15-19-4-7-21(8-5-19)24(28)30-3/h4-9,14,22,27H,10-13,15-17H2,1-3H3
• InChIKey: KGBKEFYMBUMWCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[3-(2-hydroxyethyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]methyl}benzoate
• IUPAC传统名: methyl 4-{[3-(2-hydroxyethyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]methyl}benzoate
• 别名: methyl 4-{[3-(2-hydroxyethyl)-4-(4-methoxy-3-methylbenzyl)-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): 0.6752979
• LogD (pH = 7.4): 2.449435
• Log P: 3.275087
• 摩尔折射率: 119.621 cm^3
• 极化性: 46.29389 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: 4.16
• LOG S: -2.14
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 7