2-(4-methoxy-3,5-dimethylphenyl)-2-[4-(2-methoxyethoxy)piperidin-1-yl]acetic acid

• ChemBase编号: 389860
• 分子式: C19H29NO5
• 平均质量: 351.43726
• 单一同位素质量: 351.20457303
• SMILES: c1(C(N2CCC(CC2)OCCOC)C(=O)O)cc(c(c(c1)C)OC)C
• Canonical SMILES: COCCOC1CCN(CC1)C(c1cc(C)c(c(c1)C)OC)C(=O)O
• InChI: InChI=1S/C19H29NO5/c1-13-11-15(12-14(2)18(13)24-4)17(19(21)22)20-7-5-16(6-8-20)25-10-9-23-3/h11-12,16-17H,5-10H2,1-4H3,(H,21,22)
• InChIKey: RNNZLARWKYLKDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxy-3,5-dimethylphenyl)-2-[4-(2-methoxyethoxy)piperidin-1-yl]acetic acid
• IUPAC传统名: (4-methoxy-3,5-dimethylphenyl)[4-(2-methoxyethoxy)piperidin-1-yl]acetic acid
• 别名: (4-methoxy-3,5-dimethylphenyl)[4-(2-methoxyethoxy)piperidin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 1.4672745
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.3416549
• LogD (pH = 7.4): -0.34574303
• Log P: -0.34169108
• 摩尔折射率: 96.4952 cm^3
• 极化性: 37.49836 Å^3
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.27
• LOG S: -5.77
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 8