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

• ChemBase ID: 452062
• Molecular Formular: C18H27N3O
• Molecular Mass: 301.42648
• Monoisotopic Mass: 301.2154125
• SMILES: N1(C(=O)CCN2CC(N)CCCC2)c2c(CCC1)cccc2
• Canonical SMILES: NC1CCCCN(C1)CCC(=O)N1CCCc2c1cccc2
• InChI: InChI=1S/C18H27N3O/c19-16-8-3-4-11-20(14-16)13-10-18(22)21-12-5-7-15-6-1-2-9-17(15)21/h1-2,6,9,16H,3-5,7-8,10-14,19H2
• InChIKey: UMRFFOLGPYYKOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-aminoazepan-1-yl)-1-(1,2,3,4-tetrahydroquinolin-1-yl)propan-1-one
• IUPAC Traditional name: 3-(3-aminoazepan-1-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
• Synonyms: 1-[3-(3,4-dihydroquinolin-1(2H)-yl)-3-oxopropyl]azepan-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.846426
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.9512498
• LogD (pH = 7.4): -0.72936094
• Log P: 1.8011401
• Molar Refractivity: 89.8379 cm^3
• Polarizability: 35.227886 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.74
• LOG S: -3.74
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 3