8-chloro-2-methyl-4-{4-[(methylsulfanyl)methyl]piperidine-1-carbonyl}quinoline

• ChemBase ID: 501337
• Molecular Formular: C18H21ClN2OS
• Molecular Mass: 348.89014
• Monoisotopic Mass: 348.10631198
• SMILES: c1(C(=O)N2CCC(CC2)CSC)c2c(nc(c1)C)c(Cl)ccc2
• Canonical SMILES: CSCC1CCN(CC1)C(=O)c1cc(C)nc2c1cccc2Cl
• InChI: InChI=1S/C18H21ClN2OS/c1-12-10-15(14-4-3-5-16(19)17(14)20-12)18(22)21-8-6-13(7-9-21)11-23-2/h3-5,10,13H,6-9,11H2,1-2H3
• InChIKey: PHEIPWSUFAHFKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-2-methyl-4-{4-[(methylsulfanyl)methyl]piperidine-1-carbonyl}quinoline
• IUPAC Traditional name: 8-chloro-2-methyl-4-{4-[(methylsulfanyl)methyl]piperidine-1-carbonyl}quinoline
• Synonyms: 8-chloro-2-methyl-4-({4-[(methylthio)methyl]piperidin-1-yl}carbonyl)quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5812354
• LogD (pH = 7.4): 3.5813453
• Log P: 3.5813468
• Molar Refractivity: 97.4693 cm^3
• Polarizability: 38.65253 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.63
• LOG S: -3.99
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3