1-[3-(4-butylpiperidin-1-yl)propyl]-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 125537
• Molecular Formular: C21H32N2O
• Molecular Mass: 328.49158
• Monoisotopic Mass: 328.25146365
• SMILES: O=C1N(c2ccccc2CC1)CCCN1CCC(CC1)CCCC
• Canonical SMILES: CCCCC1CCN(CC1)CCCN1C(=O)CCc2c1cccc2
• InChI: InChI=1S/C21H32N2O/c1-2-3-7-18-12-16-22(17-13-18)14-6-15-23-20-9-5-4-8-19(20)10-11-21(23)24/h4-5,8-9,18H,2-3,6-7,10-17H2,1H3
• InChIKey: PHMGZAICAOYEAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4-butylpiperidin-1-yl)propyl]-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 1-[3-(4-butylpiperidin-1-yl)propyl]-3,4-dihydroquinolin-2-one
• Synonyms: 77-LH-28-1

Database IDs

• CAS Number: 560085-11-2
• PubChem SID: 162219887
• PubChem CID: 10236758
• Chemspider ID: 8412246
• Wikipedia Title: 77-LH-28-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6756388
• LogD (pH = 7.4): 2.2115235
• Log P: 3.9303803
• Molar Refractivity: 100.6799 cm^3
• Polarizability: 39.24012 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true