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

• ChemBase编号: 354451
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: N1(c2ccc(C(=O)OC)cc2)CCN(Cc2c(cc(cc2)O)OC)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)N1CCN(CC1)Cc1ccc(cc1OC)O
• InChI: InChI=1S/C20H24N2O4/c1-25-19-13-18(23)8-5-16(19)14-21-9-11-22(12-10-21)17-6-3-15(4-7-17)20(24)26-2/h3-8,13,23H,9-12,14H2,1-2H3
• InChIKey: JKNRXWUJLCCQSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.447361
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6012442
• LogD (pH = 7.4): 3.0187283
• Log P: 3.1951227
• 摩尔折射率: 101.6187 cm^3
• 极化性: 38.60595 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.88
• LOG S: -2.67
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 6