8-chloro-2-{[4-(thiomorpholin-4-yl)piperidin-1-yl]methyl}quinoline

• ChemBase ID: 689296
• Molecular Formular: C19H24ClN3S
• Molecular Mass: 361.93196
• Monoisotopic Mass: 361.13794646
• SMILES: n1c2c(Cl)cccc2ccc1CN1CCC(N2CCSCC2)CC1
• Canonical SMILES: Clc1cccc2c1nc(cc2)CN1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C19H24ClN3S/c20-18-3-1-2-15-4-5-16(21-19(15)18)14-22-8-6-17(7-9-22)23-10-12-24-13-11-23/h1-5,17H,6-14H2
• InChIKey: PJRYDEZPXPUJAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-2-{[4-(thiomorpholin-4-yl)piperidin-1-yl]methyl}quinoline
• IUPAC Traditional name: 8-chloro-2-{[4-(thiomorpholin-4-yl)piperidin-1-yl]methyl}quinoline
• Synonyms: 8-chloro-2-[(4-thiomorpholin-4-ylpiperidin-1-yl)methyl]quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.40203515
• LogD (pH = 7.4): 1.3259519
• Log P: 3.1457787
• Molar Refractivity: 103.6158 cm^3
• Polarizability: 41.92848 Å^3
• Polar Surface Area: 19.37 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: 2.8
• LOG S: -3.22
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 3