4-(4-methyl-1H-pyrazol-1-yl)-1-[3-(1,2-oxazinan-2-yl)propanoyl]piperidine-4-carboxylic acid

• ChemBase编号: 603351
• 分子式: C17H26N4O4
• 平均质量: 350.41274
• 单一同位素质量: 350.19540533
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(C(=O)CCN2OCCCC2)CC1
• Canonical SMILES: Cc1cnn(c1)C1(CCN(CC1)C(=O)CCN1CCCCO1)C(=O)O
• InChI: InChI=1S/C17H26N4O4/c1-14-12-18-21(13-14)17(16(23)24)5-9-19(10-6-17)15(22)4-8-20-7-2-3-11-25-20/h12-13H,2-11H2,1H3,(H,23,24)
• InChIKey: SGMXNIVPGCRSOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methyl-1H-pyrazol-1-yl)-1-[3-(1,2-oxazinan-2-yl)propanoyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-(4-methylpyrazol-1-yl)-1-[3-(1,2-oxazinan-2-yl)propanoyl]piperidine-4-carboxylic acid
• 别名: 4-(4-methyl-1H-pyrazol-1-yl)-1-[3-(1,2-oxazinan-2-yl)propanoyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7235978
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8362545
• LogD (pH = 7.4): -3.3069313
• Log P: -0.2809331
• 摩尔折射率: 102.4709 cm^3
• 极化性: 35.39924 Å^3
• 极化表面积: 87.9 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: 0.37
• LOG S: -2.07
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 5