4-(3-methylphenoxy)-1-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)piperidine-4-carboxylic acid

• ChemBase编号: 435639
• 分子式: C18H21N3O5
• 平均质量: 359.37644
• 单一同位素质量: 359.14812079
• SMILES: N1=C(C(=O)N2CCC(C(=O)O)(Oc3cc(ccc3)C)CC2)CCC(=O)N1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)N1CCC(CC1)(Oc1cccc(c1)C)C(=O)O
• InChI: InChI=1S/C18H21N3O5/c1-12-3-2-4-13(11-12)26-18(17(24)25)7-9-21(10-8-18)16(23)14-5-6-15(22)20-19-14/h2-4,11H,5-10H2,1H3,(H,20,22)(H,24,25)
• InChIKey: MCIMFRURRZTZCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-methylphenoxy)-1-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(3-methylphenoxy)-1-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)piperidine-4-carboxylic acid
• 别名: 4-(3-methylphenoxy)-1-[(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)carbonyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7556925
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.69553435
• LogD (pH = 7.4): -2.2327275
• Log P: 1.0494671
• 摩尔折射率: 91.9277 cm^3
• 极化性: 35.326683 Å^3
• 极化表面积: 108.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.43
• LOG S: -2.76
• 极化表面积: 108.3 Å^2
• 可自由旋转的化学键: 4