1-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-[3-(propan-2-yl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid

• ChemBase编号: 478815
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: C1(n2nc(cc2)C(C)C)(C(=O)O)CCN(Cc2c(onc2C)C)CC1
• Canonical SMILES: CC(c1ccn(n1)C1(CCN(CC1)Cc1c(C)noc1C)C(=O)O)C
• InChI: InChI=1S/C18H26N4O3/c1-12(2)16-5-8-22(19-16)18(17(23)24)6-9-21(10-7-18)11-15-13(3)20-25-14(15)4/h5,8,12H,6-7,9-11H2,1-4H3,(H,23,24)
• InChIKey: OQDOSJUYGBOPHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-[3-(propan-2-yl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-(3-isopropylpyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[(3,5-dimethylisoxazol-4-yl)methyl]-4-(3-isopropyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.742685
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.80205774
• LogD (pH = 7.4): -0.8264831
• Log P: -0.7986189
• 摩尔折射率: 106.1256 cm^3
• 极化性: 35.918243 Å^3
• 极化表面积: 84.39 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: 2.02
• LOG S: -5.52
• 极化表面积: 84.39 Å^2
• 可自由旋转的化学键: 5