3,5-dimethoxy-2-{[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl}benzoic acid

• ChemBase编号: 847760
• 分子式: C19H24N2O5
• 平均质量: 360.40426
• 单一同位素质量: 360.16852188
• SMILES: c1(c(C(=O)O)cc(cc1OC)OC)CN1C(c2noc(c2)C)CCCC1
• Canonical SMILES: COc1cc(OC)c(c(c1)C(=O)O)CN1CCCCC1c1noc(c1)C
• InChI: InChI=1S/C19H24N2O5/c1-12-8-16(20-26-12)17-6-4-5-7-21(17)11-15-14(19(22)23)9-13(24-2)10-18(15)25-3/h8-10,17H,4-7,11H2,1-3H3,(H,22,23)
• InChIKey: MMBZEKRMJAZBSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethoxy-2-{[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl}benzoic acid
• IUPAC传统名: 3,5-dimethoxy-2-{[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl}benzoic acid
• 别名: 3,5-dimethoxy-2-{[2-(5-methylisoxazol-3-yl)piperidin-1-yl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 2.7989814
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.007605379
• LogD (pH = 7.4): -0.46635312
• Log P: 0.017375607
• 摩尔折射率: 97.3527 cm^3
• 极化性: 36.915966 Å^3
• 极化表面积: 85.03 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: 7
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.81
• 极化表面积: 85.03 Å^2
• 可自由旋转的化学键: 6