3-[1-(6-methylquinoline-4-carbonyl)piperidin-3-yl]-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase ID: 513406
• Molecular Formular: C23H29N3O2
• Molecular Mass: 379.49526
• Monoisotopic Mass: 379.22597718
• SMILES: C(=O)(N1CC(CCC(=O)N2CCCC2)CCC1)c1c2c(ncc1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(ccn2)C(=O)N1CCCC(C1)CCC(=O)N1CCCC1
• InChI: InChI=1S/C23H29N3O2/c1-17-6-8-21-20(15-17)19(10-11-24-21)23(28)26-14-4-5-18(16-26)7-9-22(27)25-12-2-3-13-25/h6,8,10-11,15,18H,2-5,7,9,12-14,16H2,1H3
• InChIKey: AHVQSUUXSGPVLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(6-methylquinoline-4-carbonyl)piperidin-3-yl]-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC Traditional name: 3-[1-(6-methylquinoline-4-carbonyl)piperidin-3-yl]-1-(pyrrolidin-1-yl)propan-1-one
• Synonyms: 6-methyl-4-({3-[3-oxo-3-(1-pyrrolidinyl)propyl]-1-piperidinyl}carbonyl)quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7715971
• LogD (pH = 7.4): 2.772741
• Log P: 2.7727559
• Molar Refractivity: 110.5299 cm^3
• Polarizability: 43.398727 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.83
• LOG S: -4.49
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 4