5-({2-[(4-fluorophenyl)methyl]morpholin-4-yl}methyl)-2-methoxybenzoic acid

• ChemBase编号: 527057
• 分子式: C20H22FNO4
• 平均质量: 359.3913832
• 单一同位素质量: 359.15328641
• SMILES: c1(C(=O)O)c(ccc(c1)CN1CC(OCC1)Cc1ccc(F)cc1)OC
• Canonical SMILES: COc1ccc(cc1C(=O)O)CN1CCOC(C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H22FNO4/c1-25-19-7-4-15(11-18(19)20(23)24)12-22-8-9-26-17(13-22)10-14-2-5-16(21)6-3-14/h2-7,11,17H,8-10,12-13H2,1H3,(H,23,24)
• InChIKey: QCMLIINTYMLFBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({2-[(4-fluorophenyl)methyl]morpholin-4-yl}methyl)-2-methoxybenzoic acid
• IUPAC传统名: 5-({2-[(4-fluorophenyl)methyl]morpholin-4-yl}methyl)-2-methoxybenzoic acid
• 别名: 5-{[2-(4-fluorobenzyl)-4-morpholinyl]methyl}-2-methoxybenzoic acid

理论计算性质

JChem

• Acid pKa: 3.2239857
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.79471767
• LogD (pH = 7.4): 0.30873668
• Log P: 0.8016356
• 摩尔折射率: 96.6488 cm^3
• 极化性: 36.90683 Å^3
• 极化表面积: 59.0 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: 2.63
• LOG S: -4.07
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6