3-(3-methoxypropyl)-1-[3-(6-oxo-1,6-dihydropyridazin-3-yl)propanoyl]piperidine-3-carboxylic acid

• ChemBase编号: 392544
• 分子式: C17H25N3O5
• 平均质量: 351.3975
• 单一同位素质量: 351.17942092
• SMILES: C1(C(=O)O)(CN(C(=O)CCc2n[nH]c(=O)cc2)CCC1)CCCOC
• Canonical SMILES: COCCCC1(CCCN(C1)C(=O)CCc1ccc(=O)[nH]n1)C(=O)O
• InChI: InChI=1S/C17H25N3O5/c1-25-11-3-9-17(16(23)24)8-2-10-20(12-17)15(22)7-5-13-4-6-14(21)19-18-13/h4,6H,2-3,5,7-12H2,1H3,(H,19,21)(H,23,24)
• InChIKey: HRCUEFTYBPGTQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxypropyl)-1-[3-(6-oxo-1,6-dihydropyridazin-3-yl)propanoyl]piperidine-3-carboxylic acid
• IUPAC传统名: 3-(3-methoxypropyl)-1-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]piperidine-3-carboxylic acid
• 别名: 3-(3-methoxypropyl)-1-[3-(6-oxo-1,6-dihydro-3-pyridazinyl)propanoyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.300555
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1750401
• LogD (pH = 7.4): -2.9139042
• Log P: 0.048992272
• 摩尔折射率: 91.5571 cm^3
• 极化性: 34.79905 Å^3
• 极化表面积: 108.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.51
• LOG S: -2.64
• 极化表面积: 112.59 Å^2
• 可自由旋转的化学键: 8