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

• ChemBase编号: 629055
• 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(Cc2c(onc2C)C)CC1
• Canonical SMILES: Cc1onc(c1CN1CCC(CC1)(C(=O)O)n1ccc(n1)c1ccco1)C
• InChI: InChI=1S/C19H22N4O4/c1-13-15(14(2)27-21-13)12-22-9-6-19(7-10-22,18(24)25)23-8-5-16(20-23)17-4-3-11-26-17/h3-5,8,11H,6-7,9-10,12H2,1-2H3,(H,24,25)
• InChIKey: BCFGGXVEMRZIHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5086498
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0843575
• LogD (pH = 7.4): -1.1043117
• Log P: -1.0825299
• 摩尔折射率: 109.4878 cm^3
• 极化性: 38.289814 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: 1.9
• LOG S: -5.59
• 极化表面积: 97.53 Å^2
• 可自由旋转的化学键: 5