8-(4-benzoylpiperazine-1-carbonyl)-1,2,3,4-tetrahydroquinoline

• ChemBase ID: 791966
• Molecular Formular: C21H23N3O2
• Molecular Mass: 349.42622
• Monoisotopic Mass: 349.17902699
• SMILES: c1(C(=O)N2CCN(C(=O)c3ccccc3)CC2)c2NCCCc2ccc1
• Canonical SMILES: O=C(c1cccc2c1NCCC2)N1CCN(CC1)C(=O)c1ccccc1
• InChI: InChI=1S/C21H23N3O2/c25-20(17-6-2-1-3-7-17)23-12-14-24(15-13-23)21(26)18-10-4-8-16-9-5-11-22-19(16)18/h1-4,6-8,10,22H,5,9,11-15H2
• InChIKey: DAYJUBJYKJVKOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(4-benzoylpiperazine-1-carbonyl)-1,2,3,4-tetrahydroquinoline
• IUPAC Traditional name: 8-(4-benzoylpiperazine-1-carbonyl)-1,2,3,4-tetrahydroquinoline
• Synonyms: 8-[(4-benzoylpiperazin-1-yl)carbonyl]-1,2,3,4-tetrahydroquinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.350166
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.805251
• LogD (pH = 7.4): 2.8066442
• Log P: 2.8066618
• Molar Refractivity: 104.026 cm^3
• Polarizability: 38.08167 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.53
• LOG S: -3.91
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2