3-{1-[(dimethyl-1,2-oxazol-4-yl)methyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 721198
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: c1(c(onc1C)C)CN1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: OC(=O)c1cccc(c1)C1CCCN(C1)Cc1c(C)noc1C
• InChI: InChI=1S/C18H22N2O3/c1-12-17(13(2)23-19-12)11-20-8-4-7-16(10-20)14-5-3-6-15(9-14)18(21)22/h3,5-6,9,16H,4,7-8,10-11H2,1-2H3,(H,21,22)
• InChIKey: FNBCOFRJZKIGIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(dimethyl-1,2-oxazol-4-yl)methyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 3-{1-[(dimethyl-1,2-oxazol-4-yl)methyl]piperidin-3-yl}benzoic acid
• 别名: 3-{1-[(3,5-dimethylisoxazol-4-yl)methyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.7762203
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.118455246
• LogD (pH = 7.4): -0.119869135
• Log P: -0.114083305
• 摩尔折射率: 89.7487 cm^3
• 极化性: 33.526512 Å^3
• 极化表面积: 66.57 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: 2.71
• LOG S: -3.81
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 4