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

• ChemBase编号: 694022
• 分子式: C20H21FN2O3
• 平均质量: 356.3907432
• 单一同位素质量: 356.15362076
• SMILES: C1(C(=O)O)(Oc2cc3c(cc2)CCC3)CCN(c2ncc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(nc1)N1CCC(CC1)(Oc1ccc2c(c1)CCC2)C(=O)O
• InChI: InChI=1S/C20H21FN2O3/c21-16-5-7-18(22-13-16)23-10-8-20(9-11-23,19(24)25)26-17-6-4-14-2-1-3-15(14)12-17/h4-7,12-13H,1-3,8-11H2,(H,24,25)
• InChIKey: SFSAMCZYWQFAFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.964993
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.167105
• LogD (pH = 7.4): 0.66318417
• Log P: 3.348504
• 摩尔折射率: 95.8494 cm^3
• 极化性: 36.01364 Å^3
• 极化表面积: 62.66 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: 4
• 质子供体: 1
• Log P: 3.56
• LOG S: -4.44
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 4