1-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid

• ChemBase编号: 840624
• 分子式: C16H22N2O5
• 平均质量: 322.35628
• 单一同位素质量: 322.15287181
• SMILES: c1(C(=O)N2CC(C(=O)O)(CCC2)CCOC)c(C2CC2)ocn1
• Canonical SMILES: COCCC1(CCCN(C1)C(=O)c1ncoc1C1CC1)C(=O)O
• InChI: InChI=1S/C16H22N2O5/c1-22-8-6-16(15(20)21)5-2-7-18(9-16)14(19)12-13(11-3-4-11)23-10-17-12/h10-11H,2-9H2,1H3,(H,20,21)
• InChIKey: KQBZOHKWFYMXQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• 别名: 1-[(5-cyclopropyl-1,3-oxazol-4-yl)carbonyl]-3-(2-methoxyethyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.295995
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5699336
• LogD (pH = 7.4): -2.3075466
• Log P: 0.6583595
• 摩尔折射率: 81.6201 cm^3
• 极化性: 31.064228 Å^3
• 极化表面积: 92.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.4
• LOG S: -2.52
• 极化表面积: 92.87 Å^2
• 可自由旋转的化学键: 6