1-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase编号: 622268
• 分子式: C18H24N2O4
• 平均质量: 332.39416
• 单一同位素质量: 332.17360726
• SMILES: c1(C(=O)N2CC(C(=O)O)(CC=C(C)C)CCC2)c(C2CC2)ocn1
• Canonical SMILES: CC(=CCC1(CCCN(C1)C(=O)c1ncoc1C1CC1)C(=O)O)C
• InChI: InChI=1S/C18H24N2O4/c1-12(2)6-8-18(17(22)23)7-3-9-20(10-18)16(21)14-15(13-4-5-13)24-11-19-14/h6,11,13H,3-5,7-10H2,1-2H3,(H,22,23)
• InChIKey: LXGKAWBHGFMXER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.4732
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1580273
• LogD (pH = 7.4): -0.608037
• Log P: 2.2224886
• 摩尔折射率: 89.5408 cm^3
• 极化性: 33.729176 Å^3
• 极化表面积: 83.64 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: 5
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.13
• 极化表面积: 83.64 Å^2
• 可自由旋转的化学键: 5