4-methyl-3-[3-(morpholin-4-ylmethyl)phenyl]benzoic acid

• ChemBase编号: 861076
• 分子式: C19H21NO3
• 平均质量: 311.37494
• 单一同位素质量: 311.15214354
• SMILES: c1(cc(C(=O)O)ccc1C)c1cc(CN2CCOCC2)ccc1
• Canonical SMILES: OC(=O)c1ccc(c(c1)c1cccc(c1)CN1CCOCC1)C
• InChI: InChI=1S/C19H21NO3/c1-14-5-6-17(19(21)22)12-18(14)16-4-2-3-15(11-16)13-20-7-9-23-10-8-20/h2-6,11-12H,7-10,13H2,1H3,(H,21,22)
• InChIKey: UIUXNTOCLHSFIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-3-[3-(morpholin-4-ylmethyl)phenyl]benzoic acid
• IUPAC传统名: 4-methyl-3-[3-(morpholin-4-ylmethyl)phenyl]benzoic acid
• 别名: 6-methyl-3'-(morpholin-4-ylmethyl)biphenyl-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.109724
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.93966085
• LogD (pH = 7.4): 0.6268559
• Log P: 0.93480957
• 摩尔折射率: 91.1088 cm^3
• 极化性: 36.07176 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: 1.45
• LOG S: -2.71
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4