6-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]quinoline

• ChemBase ID: 511642
• Molecular Formular: C19H25N3O
• Molecular Mass: 311.4213
• Monoisotopic Mass: 311.19976244
• SMILES: N1(C(=O)c2cc3c(nccc3)cc2)CC(N(CC1)C(C)C)CC
• Canonical SMILES: CCC1CN(CCN1C(C)C)C(=O)c1ccc2c(c1)cccn2
• InChI: InChI=1S/C19H25N3O/c1-4-17-13-21(10-11-22(17)14(2)3)19(23)16-7-8-18-15(12-16)6-5-9-20-18/h5-9,12,14,17H,4,10-11,13H2,1-3H3
• InChIKey: ROIJBKYBMIXRSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]quinoline
• IUPAC Traditional name: 6-(3-ethyl-4-isopropylpiperazine-1-carbonyl)quinoline
• Synonyms: 6-[(3-ethyl-4-isopropyl-1-piperazinyl)carbonyl]quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5403255
• LogD (pH = 7.4): 2.3106494
• Log P: 2.988493
• Molar Refractivity: 93.0114 cm^3
• Polarizability: 37.185516 Å^3
• Polar Surface Area: 36.44 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: 2.17
• LOG S: -3.32
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3