4-(2,3-dihydro-1H-inden-5-yloxy)-1-(pyridazin-3-yl)piperidine-4-carboxylic acid

• ChemBase编号: 468738
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: C1(C(=O)O)(Oc2cc3c(cc2)CCC3)CCN(c2nnccc2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1cccnn1)Oc1ccc2c(c1)CCC2
• InChI: InChI=1S/C19H21N3O3/c23-18(24)19(25-16-7-6-14-3-1-4-15(14)13-16)8-11-22(12-9-19)17-5-2-10-20-21-17/h2,5-7,10,13H,1,3-4,8-9,11-12H2,(H,23,24)
• InChIKey: FIIYXEWDAQKZOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,3-dihydro-1H-inden-5-yloxy)-1-(pyridazin-3-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(2,3-dihydro-1H-inden-5-yloxy)-1-(pyridazin-3-yl)piperidine-4-carboxylic acid
• 别名: 4-(2,3-dihydro-1H-inden-5-yloxy)-1-pyridazin-3-ylpiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3847287
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.88301486
• LogD (pH = 7.4): -0.516136
• Log P: 1.9216177
• 摩尔折射率: 95.4963 cm^3
• 极化性: 35.443718 Å^3
• 极化表面积: 75.55 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: 5
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.29
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 4