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

• ChemBase编号: 320967
• 分子式: C19H20FN3O3
• 平均质量: 357.3788032
• 单一同位素质量: 357.14886974
• SMILES: c1(N2CCC(C(=O)O)(Oc3cc4c(cc3)CCC4)CC2)ncc(cn1)F
• Canonical SMILES: Fc1cnc(nc1)N1CCC(CC1)(Oc1ccc2c(c1)CCC2)C(=O)O
• InChI: InChI=1S/C19H20FN3O3/c20-15-11-21-18(22-12-15)23-8-6-19(7-9-23,17(24)25)26-16-5-4-13-2-1-3-14(13)10-16/h4-5,10-12H,1-3,6-9H2,(H,24,25)
• InChIKey: PYPMOTQARZUKLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4996128
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3496257
• LogD (pH = 7.4): -0.031316865
• Log P: 3.3452945
• 摩尔折射率: 94.3031 cm^3
• 极化性: 35.16273 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: 4.33
• LOG S: -5.11
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 4