N-{[7-chloro-2-(thiophen-3-yl)quinolin-3-yl]methyl}cyclopentanamine

• ChemBase ID: 379881
• Molecular Formular: C19H19ClN2S
• Molecular Mass: 342.88556
• Monoisotopic Mass: 342.0957473
• SMILES: n1c(c(cc2c1cc(cc2)Cl)CNC1CCCC1)c1cscc1
• Canonical SMILES: Clc1ccc2c(c1)nc(c(c2)CNC1CCCC1)c1cscc1
• InChI: InChI=1S/C19H19ClN2S/c20-16-6-5-13-9-15(11-21-17-3-1-2-4-17)19(22-18(13)10-16)14-7-8-23-12-14/h5-10,12,17,21H,1-4,11H2
• InChIKey: PHSYJHYZPQGGDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-chloro-2-(thiophen-3-yl)quinolin-3-yl]methyl}cyclopentanamine
• IUPAC Traditional name: N-{[7-chloro-2-(thiophen-3-yl)quinolin-3-yl]methyl}cyclopentanamine
• Synonyms: N-{[7-chloro-2-(3-thienyl)-3-quinolinyl]methyl}cyclopentanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2351246
• LogD (pH = 7.4): 2.8115983
• Log P: 5.4615135
• Molar Refractivity: 96.3153 cm^3
• Polarizability: 40.313843 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 5.12
• LOG S: -5.06
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 4