2-(4-methoxy-2-methylphenyl)-2-[4-(morpholine-4-carbonyl)piperidin-1-yl]acetic acid

• ChemBase编号: 649243
• 分子式: C20H28N2O5
• 平均质量: 376.44672
• 单一同位素质量: 376.19982201
• SMILES: C(=O)(N1CCOCC1)C1CCN(C(c2c(cc(cc2)OC)C)C(=O)O)CC1
• Canonical SMILES: COc1ccc(c(c1)C)C(N1CCC(CC1)C(=O)N1CCOCC1)C(=O)O
• InChI: InChI=1S/C20H28N2O5/c1-14-13-16(26-2)3-4-17(14)18(20(24)25)21-7-5-15(6-8-21)19(23)22-9-11-27-12-10-22/h3-4,13,15,18H,5-12H2,1-2H3,(H,24,25)
• InChIKey: RBFYEKYONNQPAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxy-2-methylphenyl)-2-[4-(morpholine-4-carbonyl)piperidin-1-yl]acetic acid
• IUPAC传统名: (4-methoxy-2-methylphenyl)[4-(morpholine-4-carbonyl)piperidin-1-yl]acetic acid
• 别名: (4-methoxy-2-methylphenyl)[4-(morpholin-4-ylcarbonyl)piperidin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 1.3350934
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2745584
• LogD (pH = 7.4): -1.2789428
• Log P: -1.2745732
• 摩尔折射率: 101.007 cm^3
• 极化性: 39.222755 Å^3
• 极化表面积: 79.31 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: 6
• 质子供体: 1
• Log P: 1.93
• LOG S: -5.66
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 5