3-methyl-4-{4-[1-(morpholin-4-yl)ethyl]phenyl}benzoic acid

• ChemBase编号: 562667
• 分子式: C20H23NO3
• 平均质量: 325.40152
• 单一同位素质量: 325.1677936
• SMILES: N1(C(c2ccc(c3c(cc(C(=O)O)cc3)C)cc2)C)CCOCC1
• Canonical SMILES: Cc1cc(ccc1c1ccc(cc1)C(N1CCOCC1)C)C(=O)O
• InChI: InChI=1S/C20H23NO3/c1-14-13-18(20(22)23)7-8-19(14)17-5-3-16(4-6-17)15(2)21-9-11-24-12-10-21/h3-8,13,15H,9-12H2,1-2H3,(H,22,23)
• InChIKey: GKFAGTXRCDDXRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-{4-[1-(morpholin-4-yl)ethyl]phenyl}benzoic acid
• IUPAC传统名: 3-methyl-4-{4-[1-(morpholin-4-yl)ethyl]phenyl}benzoic acid
• 别名: 2-methyl-4'-(1-morpholin-4-ylethyl)biphenyl-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0560784
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2532879
• LogD (pH = 7.4): 1.0821837
• Log P: 1.2553679
• 摩尔折射率: 95.5276 cm^3
• 极化性: 37.91725 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.52
• LOG S: -4.58
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4