1-(pyrrolidin-1-yl)-3-(1,2,3,4-tetrahydroquinolin-4-yl)propan-1-one

• ChemBase ID: 276861
• Molecular Formular: C16H22N2O
• Molecular Mass: 258.35868
• Monoisotopic Mass: 258.17321333
• SMILES: N1(C(=O)CCC2c3c(NCC2)cccc3)CCCC1
• Canonical SMILES: O=C(N1CCCC1)CCC1CCNc2c1cccc2
• InChI: InChI=1S/C16H22N2O/c19-16(18-11-3-4-12-18)8-7-13-9-10-17-15-6-2-1-5-14(13)15/h1-2,5-6,13,17H,3-4,7-12H2
• InChIKey: PPYCMTYHILIXSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyrrolidin-1-yl)-3-(1,2,3,4-tetrahydroquinolin-4-yl)propan-1-one
• IUPAC Traditional name: 1-(pyrrolidin-1-yl)-3-(1,2,3,4-tetrahydroquinolin-4-yl)propan-1-one
• Synonyms: 1-(pyrrolidin-1-yl)-3-(1,2,3,4-tetrahydroquinolin-4-yl)propan-1-one

Database IDs

• MDL Number: MFCD19382314
• PubChem SID: 164332771
• PubChem CID: 54594384

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8133088
• LogD (pH = 7.4): 1.8323544
• Log P: 1.8326027
• Molar Refractivity: 78.735 cm^3
• Polarizability: 29.6355 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.432

Product Information

• Purity: 95%