6-methyl-2-[3-(3-methylphenoxy)azetidin-1-yl]pyridine-3-carboxylic acid

• ChemBase编号: 755952
• 分子式: C17H18N2O3
• 平均质量: 298.33642
• 单一同位素质量: 298.13174245
• SMILES: c1(N2CC(C2)Oc2cc(ccc2)C)c(C(=O)O)ccc(n1)C
• Canonical SMILES: Cc1cccc(c1)OC1CN(C1)c1nc(C)ccc1C(=O)O
• InChI: InChI=1S/C17H18N2O3/c1-11-4-3-5-13(8-11)22-14-9-19(10-14)16-15(17(20)21)7-6-12(2)18-16/h3-8,14H,9-10H2,1-2H3,(H,20,21)
• InChIKey: RFSVOQWPWYHHKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.638046
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1695337
• LogD (pH = 7.4): 0.7578799
• Log P: 1.1765355
• 摩尔折射率: 83.7855 cm^3
• 极化性: 31.50115 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.32
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 4