N-(2-chloropyridin-3-yl)-4-(thian-4-yl)piperazine-1-carboxamide

• ChemBase ID: 580809
• Molecular Formular: C15H21ClN4OS
• Molecular Mass: 340.87144
• Monoisotopic Mass: 340.11245999
• SMILES: C(=O)(N1CCN(CC1)C1CCSCC1)Nc1c(nccc1)Cl
• Canonical SMILES: O=C(N1CCN(CC1)C1CCSCC1)Nc1cccnc1Cl
• InChI: InChI=1S/C15H21ClN4OS/c16-14-13(2-1-5-17-14)18-15(21)20-8-6-19(7-9-20)12-3-10-22-11-4-12/h1-2,5,12H,3-4,6-11H2,(H,18,21)
• InChIKey: PSSSYCCSTFANKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chloropyridin-3-yl)-4-(thian-4-yl)piperazine-1-carboxamide
• IUPAC Traditional name: N-(2-chloropyridin-3-yl)-4-(thian-4-yl)piperazine-1-carboxamide
• Synonyms: N-(2-chloropyridin-3-yl)-4-(tetrahydro-2H-thiopyran-4-yl)piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.266423
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6441153
• LogD (pH = 7.4): 1.0862021
• Log P: 1.6310921
• Molar Refractivity: 93.6035 cm^3
• Polarizability: 35.27413 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: 1.51
• LOG S: -2.98
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 2