methyl 4-[2-(piperazin-1-ylmethyl)phenyl]benzoate

• ChemBase编号: 566990
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: c1(c(c2ccc(C(=O)OC)cc2)cccc1)CN1CCNCC1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1ccccc1CN1CCNCC1
• InChI: InChI=1S/C19H22N2O2/c1-23-19(22)16-8-6-15(7-9-16)18-5-3-2-4-17(18)14-21-12-10-20-11-13-21/h2-9,20H,10-14H2,1H3
• InChIKey: KJFLCDJZXLUGCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[2-(piperazin-1-ylmethyl)phenyl]benzoate
• IUPAC传统名: methyl 4-[2-(piperazin-1-ylmethyl)phenyl]benzoate
• 别名: methyl 2'-(piperazin-1-ylmethyl)biphenyl-4-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.28016743
• LogD (pH = 7.4): 1.076407
• Log P: 3.0294166
• 摩尔折射率: 92.5176 cm^3
• 极化性: 37.279594 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.98
• LOG S: -3.0
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5