3-{1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 589621
• 分子式: C18H20N2O4
• 平均质量: 328.3624
• 单一同位素质量: 328.14230713
• SMILES: N1(C(=O)Cc2onc(c2)C)CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1cccc(c1)C(=O)O)Cc1onc(c1)C
• InChI: InChI=1S/C18H20N2O4/c1-12-8-16(24-19-12)10-17(21)20-7-3-6-15(11-20)13-4-2-5-14(9-13)18(22)23/h2,4-5,8-9,15H,3,6-7,10-11H2,1H3,(H,22,23)
• InChIKey: VJVMYLAFSMFSOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 3-{1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]piperidin-3-yl}benzoic acid
• 别名: 3-{1-[(3-methylisoxazol-5-yl)acetyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0410995
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.20384422
• LogD (pH = 7.4): -1.4610599
• Log P: 1.6740462
• 摩尔折射率: 88.857 cm^3
• 极化性: 33.400803 Å^3
• 极化表面积: 83.64 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: 5
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.3
• 极化表面积: 83.64 Å^2
• 可自由旋转的化学键: 4