3-(2-methoxyethyl)-1-[3-(6-oxo-1,6-dihydropyridazin-3-yl)propanoyl]piperidine-3-carboxylic acid

• ChemBase编号: 602932
• 分子式: C16H23N3O5
• 平均质量: 337.37092
• 单一同位素质量: 337.16377085
• SMILES: C1(C(=O)O)(CN(C(=O)CCc2n[nH]c(=O)cc2)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)C(=O)CCc1ccc(=O)[nH]n1)C(=O)O
• InChI: InChI=1S/C16H23N3O5/c1-24-10-8-16(15(22)23)7-2-9-19(11-16)14(21)6-4-12-3-5-13(20)18-17-12/h3,5H,2,4,6-11H2,1H3,(H,18,20)(H,22,23)
• InChIKey: OXJHZIODSHUMEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyethyl)-1-[3-(6-oxo-1,6-dihydropyridazin-3-yl)propanoyl]piperidine-3-carboxylic acid
• IUPAC传统名: 3-(2-methoxyethyl)-1-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]piperidine-3-carboxylic acid
• 别名: 3-(2-methoxyethyl)-1-[3-(6-oxo-1,6-dihydro-3-pyridazinyl)propanoyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.246495
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6703706
• LogD (pH = 7.4): -3.397172
• Log P: -0.3955764
• 摩尔折射率: 86.9561 cm^3
• 极化性: 32.97312 Å^3
• 极化表面积: 108.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.74
• LOG S: -2.34
• 极化表面积: 112.59 Å^2
• 可自由旋转的化学键: 7