1-[(dimethyl-1,2-oxazol-4-yl)carbamoyl]-4-phenoxypiperidine-4-carboxylic acid

• ChemBase编号: 460716
• 分子式: C18H21N3O5
• 平均质量: 359.37644
• 单一同位素质量: 359.14812079
• SMILES: c1(NC(=O)N2CCC(C(=O)O)(CC2)Oc2ccccc2)c(onc1C)C
• Canonical SMILES: O=C(N1CCC(CC1)(Oc1ccccc1)C(=O)O)Nc1c(C)noc1C
• InChI: InChI=1S/C18H21N3O5/c1-12-15(13(2)26-20-12)19-17(24)21-10-8-18(9-11-21,16(22)23)25-14-6-4-3-5-7-14/h3-7H,8-11H2,1-2H3,(H,19,24)(H,22,23)
• InChIKey: SWMDXTJDIUPUSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(dimethyl-1,2-oxazol-4-yl)carbamoyl]-4-phenoxypiperidine-4-carboxylic acid
• IUPAC传统名: 1-[(dimethyl-1,2-oxazol-4-yl)carbamoyl]-4-phenoxypiperidine-4-carboxylic acid
• 别名: 1-{[(3,5-dimethylisoxazol-4-yl)amino]carbonyl}-4-phenoxypiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6322944
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.48734272
• LogD (pH = 7.4): -1.9537588
• Log P: 1.3785813
• 摩尔折射率: 94.6829 cm^3
• 极化性: 35.222168 Å^3
• 极化表面积: 104.9 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: 6
• 质子供体: 2
• Log P: 1.34
• LOG S: -2.96
• 极化表面积: 104.9 Å^2
• 可自由旋转的化学键: 4