2-(4-cyclopentyl-1,4-diazepan-1-yl)quinoline

• ChemBase ID: 568279
• Molecular Formular: C19H25N3
• Molecular Mass: 295.4219
• Monoisotopic Mass: 295.20484782
• SMILES: n1c(N2CCN(C3CCCC3)CCC2)ccc2c1cccc2
• Canonical SMILES: C1CCC(C1)N1CCCN(CC1)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C19H25N3/c1-4-9-18-16(6-1)10-11-19(20-18)22-13-5-12-21(14-15-22)17-7-2-3-8-17/h1,4,6,9-11,17H,2-3,5,7-8,12-15H2
• InChIKey: RVXADWODFTXVJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-cyclopentyl-1,4-diazepan-1-yl)quinoline
• IUPAC Traditional name: 2-(4-cyclopentyl-1,4-diazepan-1-yl)quinoline
• Synonyms: 2-(4-cyclopentyl-1,4-diazepan-1-yl)quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.61516154
• LogD (pH = 7.4): 1.8057224
• Log P: 4.095183
• Molar Refractivity: 92.0501 cm^3
• Polarizability: 36.64931 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.9
• LOG S: -2.82
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 2