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

• ChemBase ID: 645206
• Molecular Formular: C19H24N2O4
• Molecular Mass: 344.40486
• Monoisotopic Mass: 344.17360726
• SMILES: C(=O)(N1CCC(C(=O)O)(Oc2cc3c(cc2)CCC3)CC1)C1CNC1
• Canonical SMILES: O=C(N1CCC(CC1)(Oc1ccc2c(c1)CCC2)C(=O)O)C1CNC1
• InChI: InChI=1S/C19H24N2O4/c22-17(15-11-20-12-15)21-8-6-19(7-9-21,18(23)24)25-16-5-4-13-2-1-3-14(13)10-16/h4-5,10,15,20H,1-3,6-9,11-12H2,(H,23,24)
• InChIKey: KKJJRANHLYKHGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azetidine-3-carbonyl)-4-(2,3-dihydro-1H-inden-5-yloxy)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(azetidine-3-carbonyl)-4-(2,3-dihydro-1H-inden-5-yloxy)piperidine-4-carboxylic acid
• Synonyms: 1-(azetidin-3-ylcarbonyl)-4-(2,3-dihydro-1H-inden-5-yloxy)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5662818
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1661754
• LogD (pH = 7.4): -1.1659889
• Log P: -1.1634372
• Molar Refractivity: 92.1707 cm^3
• Polarizability: 35.877483 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.93
• LOG S: -3.36
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 4