4-phenoxy-1-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]piperidine-4-carboxylic acid

• ChemBase编号: 469778
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: n1c(noc1C(C)C)N1CCC(C(=O)O)(CC1)Oc1ccccc1
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1noc(n1)C(C)C)Oc1ccccc1
• InChI: InChI=1S/C17H21N3O4/c1-12(2)14-18-16(19-24-14)20-10-8-17(9-11-20,15(21)22)23-13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3,(H,21,22)
• InChIKey: CYKXDSCXDROPEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenoxy-1-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]piperidine-4-carboxylic acid
• IUPAC传统名: 1-(5-isopropyl-1,2,4-oxadiazol-3-yl)-4-phenoxypiperidine-4-carboxylic acid
• 别名: 1-(5-isopropyl-1,2,4-oxadiazol-3-yl)-4-phenoxypiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6402156
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.306368
• LogD (pH = 7.4): -0.16559269
• Log P: 3.16303
• 摩尔折射率: 88.7994 cm^3
• 极化性: 33.187378 Å^3
• 极化表面积: 88.69 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: 1.85
• LOG S: -2.8
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 5