N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-1-(thian-4-yl)piperidine-3-carboxamide

• ChemBase ID: 748576
• Molecular Formular: C21H28N4OS
• Molecular Mass: 384.53822
• Monoisotopic Mass: 384.19838254
• SMILES: n1(c(ncc1)C)c1ccc(NC(=O)C2CN(C3CCSCC3)CCC2)cc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCSCC1)Nc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C21H28N4OS/c1-16-22-10-12-25(16)20-6-4-18(5-7-20)23-21(26)17-3-2-11-24(15-17)19-8-13-27-14-9-19/h4-7,10,12,17,19H,2-3,8-9,11,13-15H2,1H3,(H,23,26)
• InChIKey: LLXVNFKQPQYLKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-1-(thian-4-yl)piperidine-3-carboxamide
• IUPAC Traditional name: N-[4-(2-methylimidazol-1-yl)phenyl]-1-(thian-4-yl)piperidine-3-carboxamide
• Synonyms: N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-1-(tetrahydro-2H-thiopyran-4-yl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.355867
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8142751
• LogD (pH = 7.4): -0.058894098
• Log P: 2.5923789
• Molar Refractivity: 123.3355 cm^3
• Polarizability: 43.767536 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.81
• LOG S: -5.12
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4