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

• ChemBase编号: 533312
• 分子式: C16H23N3O5
• 平均质量: 337.37092
• 单一同位素质量: 337.16377085
• SMILES: n1(nc(ccc1=O)C)CC(=O)N1CC(C(=O)O)(CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)C(=O)Cn1nc(C)ccc1=O)C(=O)O
• InChI: InChI=1S/C16H23N3O5/c1-12-4-5-13(20)19(17-12)10-14(21)18-8-3-6-16(11-18,15(22)23)7-9-24-2/h4-5H,3,6-11H2,1-2H3,(H,22,23)
• InChIKey: OECWLTFPRZMNLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.022532
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0066414
• LogD (pH = 7.4): -3.6647837
• Log P: -0.51877975
• 摩尔折射率: 87.0441 cm^3
• 极化性: 32.97312 Å^3
• 极化表面积: 99.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.15
• LOG S: -1.99
• 极化表面积: 101.73 Å^2
• 可自由旋转的化学键: 6