2-({[1-(2-methoxyethyl)piperidin-4-yl]methyl}(methyl)amino)-2-(2,4,6-trimethylphenyl)acetic acid

• ChemBase编号: 400486
• 分子式: C21H34N2O3
• 平均质量: 362.50626
• 单一同位素质量: 362.25694296
• SMILES: c1(C(N(CC2CCN(CC2)CCOC)C)C(=O)O)c(cc(cc1C)C)C
• Canonical SMILES: COCCN1CCC(CC1)CN(C(c1c(C)cc(cc1C)C)C(=O)O)C
• InChI: InChI=1S/C21H34N2O3/c1-15-12-16(2)19(17(3)13-15)20(21(24)25)22(4)14-18-6-8-23(9-7-18)10-11-26-5/h12-13,18,20H,6-11,14H2,1-5H3,(H,24,25)
• InChIKey: SMXCNMNIHSMQOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[1-(2-methoxyethyl)piperidin-4-yl]methyl}(methyl)amino)-2-(2,4,6-trimethylphenyl)acetic acid
• IUPAC传统名: ({[1-(2-methoxyethyl)piperidin-4-yl]methyl}(methyl)amino)(2,4,6-trimethylphenyl)acetic acid
• 别名: mesityl[{[1-(2-methoxyethyl)piperidin-4-yl]methyl}(methyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 1.8903073
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1493943
• LogD (pH = 7.4): -0.43544805
• Log P: 0.7621564
• 摩尔折射率: 106.8668 cm^3
• 极化性: 41.242268 Å^3
• 极化表面积: 53.01 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: 5
• 质子供体: 1
• Log P: 3.82
• LOG S: -7.17
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8