2-[methyl(2,2,6,6-tetramethylpiperidin-4-yl)amino]-2-[4-(propan-2-yloxy)phenyl]acetic acid

• ChemBase编号: 517569
• 分子式: C21H34N2O3
• 平均质量: 362.50626
• 单一同位素质量: 362.25694296
• SMILES: C1(N(C(C(=O)O)c2ccc(OC(C)C)cc2)C)CC(NC(C1)(C)C)(C)C
• Canonical SMILES: CC(Oc1ccc(cc1)C(N(C1CC(C)(C)NC(C1)(C)C)C)C(=O)O)C
• InChI: InChI=1S/C21H34N2O3/c1-14(2)26-17-10-8-15(9-11-17)18(19(24)25)23(7)16-12-20(3,4)22-21(5,6)13-16/h8-11,14,16,18,22H,12-13H2,1-7H3,(H,24,25)
• InChIKey: VUDFQOCVLVKHAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(2,2,6,6-tetramethylpiperidin-4-yl)amino]-2-[4-(propan-2-yloxy)phenyl]acetic acid
• IUPAC传统名: (4-isopropoxyphenyl)[methyl(2,2,6,6-tetramethylpiperidin-4-yl)amino]acetic acid
• 别名: (4-isopropoxyphenyl)[methyl(2,2,6,6-tetramethylpiperidin-4-yl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 1.746978
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0724006
• LogD (pH = 7.4): -0.3296341
• Log P: 0.6312569
• 摩尔折射率: 104.3316 cm^3
• 极化性: 41.457623 Å^3
• 极化表面积: 61.8 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: 2
• Log P: 1.87
• LOG S: -5.51
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6