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

• ChemBase编号: 662311
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: C1(n2nc(cc2)c2occc2)(C(=O)O)CCN(Cc2onc(c2)CC)CC1
• Canonical SMILES: CCc1noc(c1)CN1CCC(CC1)(C(=O)O)n1ccc(n1)c1ccco1
• InChI: InChI=1S/C19H22N4O4/c1-2-14-12-15(27-21-14)13-22-9-6-19(7-10-22,18(24)25)23-8-5-16(20-23)17-4-3-11-26-17/h3-5,8,11-12H,2,6-7,9-10,13H2,1H3,(H,24,25)
• InChIKey: NKFSAJZPWNASGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3021955
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6608949
• LogD (pH = 7.4): -0.7128242
• Log P: -0.6609618
• 摩尔折射率: 108.8425 cm^3
• 极化性: 38.36557 Å^3
• 极化表面积: 97.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.98
• LOG S: -5.66
• 极化表面积: 97.53 Å^2
• 可自由旋转的化学键: 6