4-(4-methyl-1H-pyrazol-1-yl)-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidine-4-carboxylic acid

• ChemBase编号: 472881
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: c1(noc2c1CCCC2)C(=O)N1CCC(n2ncc(c2)C)(C(=O)O)CC1
• Canonical SMILES: Cc1cnn(c1)C1(CCN(CC1)C(=O)c1noc2c1CCCC2)C(=O)O
• InChI: InChI=1S/C18H22N4O4/c1-12-10-19-22(11-12)18(17(24)25)6-8-21(9-7-18)16(23)15-13-4-2-3-5-14(13)26-20-15/h10-11H,2-9H2,1H3,(H,24,25)
• InChIKey: RQTMNHDIBODMNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methyl-1H-pyrazol-1-yl)-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(4-methylpyrazol-1-yl)-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidine-4-carboxylic acid
• 别名: 4-(4-methyl-1H-pyrazol-1-yl)-1-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7198107
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.09337752
• LogD (pH = 7.4): -1.6058716
• Log P: 1.5883437
• 摩尔折射率: 105.1035 cm^3
• 极化性: 34.76615 Å^3
• 极化表面积: 101.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.59
• LOG S: -2.32
• 极化表面积: 101.46 Å^2
• 可自由旋转的化学键: 3