1-(dimethyl-1,2-oxazole-4-carbonyl)-4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid

• ChemBase编号: 572028
• 分子式: C18H21N3O5
• 平均质量: 359.37644
• 单一同位素质量: 359.14812079
• SMILES: c1(C(=O)N2CCC(C(=O)O)(Oc3c(nccc3)C)CC2)c(onc1C)C
• Canonical SMILES: Cc1ncccc1OC1(CCN(CC1)C(=O)c1c(C)noc1C)C(=O)O
• InChI: InChI=1S/C18H21N3O5/c1-11-14(5-4-8-19-11)25-18(17(23)24)6-9-21(10-7-18)16(22)15-12(2)20-26-13(15)3/h4-5,8H,6-7,9-10H2,1-3H3,(H,23,24)
• InChIKey: OZDMHPHXUBMMDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6221821
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4976038
• LogD (pH = 7.4): -2.8388352
• Log P: -1.3542002
• 摩尔折射率: 92.6562 cm^3
• 极化性: 34.779617 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: 0.27
• LOG S: -3.36
• 极化表面积: 105.76 Å^2
• 可自由旋转的化学键: 4