1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-4-phenoxypiperidine-4-carboxylic acid

• ChemBase编号: 818199
• 分子式: C19H22N2O5
• 平均质量: 358.38838
• 单一同位素质量: 358.15287181
• SMILES: c1(C(=O)N2CCC(C(=O)O)(CC2)Oc2ccccc2)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N1CCC(CC1)(Oc1ccccc1)C(=O)O)C
• InChI: InChI=1S/C19H22N2O5/c1-3-15-20-13(2)16(25-15)17(22)21-11-9-19(10-12-21,18(23)24)26-14-7-5-4-6-8-14/h4-8H,3,9-12H2,1-2H3,(H,23,24)
• InChIKey: CLZRFQVXMXUVET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-4-phenoxypiperidine-4-carboxylic acid
• IUPAC传统名: 1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-4-phenoxypiperidine-4-carboxylic acid
• 别名: 1-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)carbonyl]-4-phenoxypiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7080114
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.34469938
• LogD (pH = 7.4): -1.8558162
• Log P: 1.4464432
• 摩尔折射率: 93.2844 cm^3
• 极化性: 35.70461 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: 0.67
• LOG S: -2.38
• 极化表面积: 92.87 Å^2
• 可自由旋转的化学键: 5