1-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-4-phenoxypiperidine-4-carboxylic acid

• ChemBase编号: 386440
• 分子式: C19H20N2O5
• 平均质量: 356.3725
• 单一同位素质量: 356.13722175
• SMILES: c1(C(=O)N2CCC(C(=O)O)(CC2)Oc2ccccc2)c(C2CC2)ocn1
• Canonical SMILES: O=C(c1ncoc1C1CC1)N1CCC(CC1)(Oc1ccccc1)C(=O)O
• InChI: InChI=1S/C19H20N2O5/c22-17(15-16(13-6-7-13)25-12-20-15)21-10-8-19(9-11-21,18(23)24)26-14-4-2-1-3-5-14/h1-5,12-13H,6-11H2,(H,23,24)
• InChIKey: VKTOVSCAWICUFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-4-phenoxypiperidine-4-carboxylic acid
• IUPAC传统名: 1-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-4-phenoxypiperidine-4-carboxylic acid
• 别名: 1-[(5-cyclopropyl-1,3-oxazol-4-yl)carbonyl]-4-phenoxypiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.631149
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2846502
• LogD (pH = 7.4): -1.751263
• Log P: 1.5806522
• 摩尔折射率: 91.7189 cm^3
• 极化性: 35.06482 Å^3
• 极化表面积: 92.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.69
• 极化表面积: 92.87 Å^2
• 可自由旋转的化学键: 5