N-(2-methylquinolin-8-yl)-4-(thiomorpholin-4-yl)piperidine-1-carboxamide

• ChemBase ID: 409011
• Molecular Formular: C20H26N4OS
• Molecular Mass: 370.51164
• Monoisotopic Mass: 370.18273247
• SMILES: C(=O)(N1CCC(N2CCSCC2)CC1)Nc1c2nc(ccc2ccc1)C
• Canonical SMILES: O=C(N1CCC(CC1)N1CCSCC1)Nc1cccc2c1nc(C)cc2
• InChI: InChI=1S/C20H26N4OS/c1-15-5-6-16-3-2-4-18(19(16)21-15)22-20(25)24-9-7-17(8-10-24)23-11-13-26-14-12-23/h2-6,17H,7-14H2,1H3,(H,22,25)
• InChIKey: NZTJOKIVNPXAQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methylquinolin-8-yl)-4-(thiomorpholin-4-yl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(2-methylquinolin-8-yl)-4-(thiomorpholin-4-yl)piperidine-1-carboxamide
• Synonyms: N-(2-methylquinolin-8-yl)-4-thiomorpholin-4-ylpiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.770608
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.94815266
• LogD (pH = 7.4): 0.8018161
• Log P: 2.0017526
• Molar Refractivity: 108.7151 cm^3
• Polarizability: 42.6016 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.3
• LOG S: -4.72
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 2