N-cyclopropyl-3-[1-(quinolin-8-ylmethyl)piperidin-3-yl]propanamide

• ChemBase ID: 349709
• Molecular Formular: C21H27N3O
• Molecular Mass: 337.45858
• Monoisotopic Mass: 337.2154125
• SMILES: c1(c2ncccc2ccc1)CN1CC(CCC(=O)NC2CC2)CCC1
• Canonical SMILES: O=C(NC1CC1)CCC1CCCN(C1)Cc1cccc2c1nccc2
• InChI: InChI=1S/C21H27N3O/c25-20(23-19-9-10-19)11-8-16-4-3-13-24(14-16)15-18-6-1-5-17-7-2-12-22-21(17)18/h1-2,5-7,12,16,19H,3-4,8-11,13-15H2,(H,23,25)
• InChIKey: VWOMLAXQUSVLNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-3-[1-(quinolin-8-ylmethyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-cyclopropyl-3-[1-(quinolin-8-ylmethyl)piperidin-3-yl]propanamide
• Synonyms: N-cyclopropyl-3-[1-(8-quinolinylmethyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.901296
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.56439847
• LogD (pH = 7.4): 0.90360975
• Log P: 2.7388299
• Molar Refractivity: 99.9331 cm^3
• Polarizability: 40.360775 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.16
• LOG S: -3.69
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6