5-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]quinoline

• ChemBase ID: 621678
• Molecular Formular: C20H27N3
• Molecular Mass: 309.44848
• Monoisotopic Mass: 309.22049788
• SMILES: N1(CCN(Cc2c3c(nccc3)ccc2)CCC1)C1CCCC1
• Canonical SMILES: C1CN(CCN(C1)C1CCCC1)Cc1cccc2c1cccn2
• InChI: InChI=1S/C20H27N3/c1-2-8-18(7-1)23-13-5-12-22(14-15-23)16-17-6-3-10-20-19(17)9-4-11-21-20/h3-4,6,9-11,18H,1-2,5,7-8,12-16H2
• InChIKey: ZYLIQGHAFFLUJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]quinoline
• IUPAC Traditional name: 5-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]quinoline
• Synonyms: 5-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]quinoline

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 3.03
• LOG S: -3.04
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 0

JChem

• Molar Refractivity: 95.8507 cm^3
• Polarizability: 38.907593 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.55295956
• LogD (pH = 7.4): 0.562091
• Log P: 3.3340783