1-(dimethyl-1,3-oxazole-4-carbonyl)-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid

• ChemBase编号: 729680
• 分子式: C18H21N3O5
• 平均质量: 359.37644
• 单一同位素质量: 359.14812079
• SMILES: c1(nc(oc1C)C)C(=O)N1CCC(C(=O)O)(CC1)Oc1cnc(cc1)C
• Canonical SMILES: Cc1ccc(cn1)OC1(CCN(CC1)C(=O)c1nc(oc1C)C)C(=O)O
• InChI: InChI=1S/C18H21N3O5/c1-11-4-5-14(10-19-11)26-18(17(23)24)6-8-21(9-7-18)16(22)15-12(2)25-13(3)20-15/h4-5,10H,6-9H2,1-3H3,(H,23,24)
• InChIKey: KMQXFUSBTKTHLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(dimethyl-1,3-oxazole-4-carbonyl)-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid
• IUPAC传统名: 1-(dimethyl-1,3-oxazole-4-carbonyl)-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid
• 别名: 1-[(2,5-dimethyl-1,3-oxazol-4-yl)carbonyl]-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5074627
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6239823
• LogD (pH = 7.4): -3.024373
• Log P: -1.2559384
• 摩尔折射率: 91.4008 cm^3
• 极化性: 34.782143 Å^3
• 极化表面积: 105.76 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: 7
• 质子供体: 1
• Log P: -0.46
• LOG S: -2.74
• 极化表面积: 105.76 Å^2
• 可自由旋转的化学键: 4