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

• ChemBase编号: 858762
• 分子式: C25H34N2O4
• 平均质量: 426.54846
• 单一同位素质量: 426.25185758
• SMILES: N1(Cc2c(c(c(cc2)OC)C)C)C(CN(Cc2ccc(C(=O)OC)cc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1C)C)OC)Cc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C25H34N2O4/c1-18-19(2)24(30-3)10-9-22(18)16-27-13-12-26(17-23(27)11-14-28)15-20-5-7-21(8-6-20)25(29)31-4/h5-10,23,28H,11-17H2,1-4H3
• InChIKey: TWTIZBOGIIXAHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[3-(2-hydroxyethyl)-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl]methyl}benzoate
• IUPAC传统名: methyl 4-{[3-(2-hydroxyethyl)-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl]methyl}benzoate
• 别名: methyl 4-{[3-(2-hydroxyethyl)-4-(4-methoxy-2,3-dimethylbenzyl)-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): 1.0483042
• LogD (pH = 7.4): 2.819206
• Log P: 3.7885087
• 摩尔折射率: 124.6622 cm^3
• 极化性: 48.059017 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: 4.56
• LOG S: -2.25
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 7