N-[4-(1H-imidazol-1-yl)phenyl]-4-(thiomorpholin-4-yl)piperidine-1-carboxamide

• ChemBase ID: 579909
• Molecular Formular: C19H25N5OS
• Molecular Mass: 371.4997
• Monoisotopic Mass: 371.17798145
• SMILES: C(=O)(N1CCC(N2CCSCC2)CC1)Nc1ccc(n2cncc2)cc1
• Canonical SMILES: O=C(N1CCC(CC1)N1CCSCC1)Nc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C19H25N5OS/c25-19(21-16-1-3-17(4-2-16)24-10-7-20-15-24)23-8-5-18(6-9-23)22-11-13-26-14-12-22/h1-4,7,10,15,18H,5-6,8-9,11-14H2,(H,21,25)
• InChIKey: GMYPKGLGPXYAJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(1H-imidazol-1-yl)phenyl]-4-(thiomorpholin-4-yl)piperidine-1-carboxamide
• IUPAC Traditional name: N-[4-(imidazol-1-yl)phenyl]-4-(thiomorpholin-4-yl)piperidine-1-carboxamide
• Synonyms: N-[4-(1H-imidazol-1-yl)phenyl]-4-thiomorpholin-4-ylpiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.809583
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9356049
• LogD (pH = 7.4): 0.24359578
• Log P: 1.4758922
• Molar Refractivity: 118.1507 cm^3
• Polarizability: 41.29038 Å^3
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.6
• LOG S: -3.27
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 3