1-(2-{[4-methyl-7-(methylsulfanyl)quinolin-2-yl]amino}ethyl)piperidine-3-carboxamide

• ChemBase ID: 353469
• Molecular Formular: C19H26N4OS
• Molecular Mass: 358.50094
• Monoisotopic Mass: 358.18273247
• SMILES: c12nc(cc(c1ccc(c2)SC)C)NCCN1CC(C(=O)N)CCC1
• Canonical SMILES: CSc1ccc2c(c1)nc(cc2C)NCCN1CCCC(C1)C(=O)N
• InChI: InChI=1S/C19H26N4OS/c1-13-10-18(22-17-11-15(25-2)5-6-16(13)17)21-7-9-23-8-3-4-14(12-23)19(20)24/h5-6,10-11,14H,3-4,7-9,12H2,1-2H3,(H2,20,24)(H,21,22)
• InChIKey: MIPXQBHFHNGNAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[4-methyl-7-(methylsulfanyl)quinolin-2-yl]amino}ethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-(2-{[4-methyl-7-(methylsulfanyl)quinolin-2-yl]amino}ethyl)piperidine-3-carboxamide
• Synonyms: 1-(2-{[4-methyl-7-(methylthio)quinolin-2-yl]amino}ethyl)piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.291916
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.56625485
• LogD (pH = 7.4): 1.2779332
• Log P: 2.7804947
• Molar Refractivity: 106.3559 cm^3
• Polarizability: 41.479015 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.65
• LOG S: -4.93
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 6