6-[3-(2,6-dimethylphenoxy)azetidin-1-yl]pyridine-3-carboxylic acid

• ChemBase编号: 693370
• 分子式: C17H18N2O3
• 平均质量: 298.33642
• 单一同位素质量: 298.13174245
• SMILES: N1(c2ncc(C(=O)O)cc2)CC(Oc2c(cccc2C)C)C1
• Canonical SMILES: Cc1cccc(c1OC1CN(C1)c1ccc(cn1)C(=O)O)C
• InChI: InChI=1S/C17H18N2O3/c1-11-4-3-5-12(2)16(11)22-14-9-19(10-14)15-7-6-13(8-18-15)17(20)21/h3-8,14H,9-10H2,1-2H3,(H,20,21)
• InChIKey: BFRZMYJWSHJEMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(2,6-dimethylphenoxy)azetidin-1-yl]pyridine-3-carboxylic acid
• IUPAC传统名: 6-[3-(2,6-dimethylphenoxy)azetidin-1-yl]pyridine-3-carboxylic acid
• 别名: 6-[3-(2,6-dimethylphenoxy)-1-azetidinyl]nicotinic acid

理论计算性质

JChem

• LogD (pH = 7.4): 0.96810865
• Log P: 2.019558
• 摩尔折射率: 84.2352 cm^3
• 极化性: 31.500343 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 1.9779174
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9591984

Provided by Chembridge

• Log P: 2.78
• LOG S: -3.75
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1