4-[3-(furan-2-yl)-1H-pyrazol-1-yl]-1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidine-4-carboxylic acid

• ChemBase编号: 636937
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: C1(n2nc(cc2)c2occc2)(C(=O)O)CCN(Cc2onc(c2)C)CC1
• Canonical SMILES: Cc1noc(c1)CN1CCC(CC1)(C(=O)O)n1ccc(n1)c1ccco1
• InChI: InChI=1S/C18H20N4O4/c1-13-11-14(26-20-13)12-21-8-5-18(6-9-21,17(23)24)22-7-4-15(19-22)16-3-2-10-25-16/h2-4,7,10-11H,5-6,8-9,12H2,1H3,(H,23,24)
• InChIKey: SXUIIYMYVRHGPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(furan-2-yl)-1H-pyrazol-1-yl]-1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-[3-(furan-2-yl)pyrazol-1-yl]-1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidine-4-carboxylic acid
• 别名: 4-[3-(2-furyl)-1H-pyrazol-1-yl]-1-[(3-methylisoxazol-5-yl)methyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3014226
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3617187
• LogD (pH = 7.4): -1.4096376
• Log P: -1.3616582
• 摩尔折射率: 104.2156 cm^3
• 极化性: 36.530968 Å^3
• 极化表面积: 97.53 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: 7
• 质子供体: 1
• Log P: 1.44
• LOG S: -5.1
• 极化表面积: 97.53 Å^2
• 可自由旋转的化学键: 5