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

• ChemBase编号: 772317
• 分子式: C23H29FN2O4
• 平均质量: 416.4857632
• 单一同位素质量: 416.21113564
• SMILES: N1(Cc2c(cc(cc2)OC)F)C(CN(Cc2ccc(C(=O)OC)cc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1F)OC)Cc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C23H29FN2O4/c1-29-21-8-7-19(22(24)13-21)15-26-11-10-25(16-20(26)9-12-27)14-17-3-5-18(6-4-17)23(28)30-2/h3-8,13,20,27H,9-12,14-16H2,1-2H3
• InChIKey: YPCUGQJLBKSGCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({4-[(2-fluoro-4-methoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)benzoate
• IUPAC传统名: methyl 4-({4-[(2-fluoro-4-methoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)benzoate
• 别名: methyl 4-{[4-(2-fluoro-4-methoxybenzyl)-3-(2-hydroxyethyl)-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): 0.7460205
• LogD (pH = 7.4): 2.4444408
• Log P: 2.9043677
• 摩尔折射率: 114.7962 cm^3
• 极化性: 44.19243 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: 3.95
• LOG S: -1.55
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 7