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

• ChemBase ID: 793571
• Molecular Formular: C19H23NO4
• Molecular Mass: 329.39022
• Monoisotopic Mass: 329.16270822
• SMILES: C(=O)(N1CCC(C(=O)O)(Oc2cc3c(cc2)CCC3)CC1)C1CC1
• Canonical SMILES: O=C(N1CCC(CC1)(Oc1ccc2c(c1)CCC2)C(=O)O)C1CC1
• InChI: InChI=1S/C19H23NO4/c21-17(14-4-5-14)20-10-8-19(9-11-20,18(22)23)24-16-7-6-13-2-1-3-15(13)12-16/h6-7,12,14H,1-5,8-11H2,(H,22,23)
• InChIKey: MOQYRWBRPXPTJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropanecarbonyl-4-(2,3-dihydro-1H-inden-5-yloxy)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-cyclopropanecarbonyl-4-(2,3-dihydro-1H-inden-5-yloxy)piperidine-4-carboxylic acid
• Synonyms: 1-(cyclopropylcarbonyl)-4-(2,3-dihydro-1H-inden-5-yloxy)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.857348
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9160484
• LogD (pH = 7.4): -0.6722214
• Log P: 2.5628872
• Molar Refractivity: 88.6483 cm^3
• Polarizability: 34.348137 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.87
• LOG S: -4.05
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4