2-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}quinoline

• ChemBase ID: 531308
• Molecular Formular: C24H32N4O
• Molecular Mass: 392.53708
• Monoisotopic Mass: 392.25761166
• SMILES: C(=O)(C1CN(C2CCN(c3nc4c(cc3)cccc4)CC2)CCC1)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C24H32N4O/c29-24(27-13-3-4-14-27)20-7-5-15-28(18-20)21-11-16-26(17-12-21)23-10-9-19-6-1-2-8-22(19)25-23/h1-2,6,8-10,20-21H,3-5,7,11-18H2
• InChIKey: FVHZMLKDGAJMNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}quinoline
• IUPAC Traditional name: 2-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}quinoline
• Synonyms: 3-(pyrrolidin-1-ylcarbonyl)-1'-quinolin-2-yl-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.5846833
• LogD (pH = 7.4): 0.9750525
• Log P: 3.135433
• Molar Refractivity: 117.557 cm^3
• Polarizability: 46.279774 Å^3
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.13
• LOG S: -3.88
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 3