4-{1-[3-(4H-1,2,4-triazol-4-yl)benzoyl]piperidin-4-yl}thiomorpholine

• ChemBase ID: 730925
• Molecular Formular: C18H23N5OS
• Molecular Mass: 357.47312
• Monoisotopic Mass: 357.16233138
• SMILES: n1(c2cc(C(=O)N3CCC(N4CCSCC4)CC3)ccc2)cnnc1
• Canonical SMILES: O=C(c1cccc(c1)n1cnnc1)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C18H23N5OS/c24-18(15-2-1-3-17(12-15)23-13-19-20-14-23)22-6-4-16(5-7-22)21-8-10-25-11-9-21/h1-3,12-14,16H,4-11H2
• InChIKey: SFFMAAYPDUUVBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[3-(4H-1,2,4-triazol-4-yl)benzoyl]piperidin-4-yl}thiomorpholine
• IUPAC Traditional name: 4-{1-[3-(1,2,4-triazol-4-yl)benzoyl]piperidin-4-yl}thiomorpholine
• Synonyms: 4-{1-[3-(4H-1,2,4-triazol-4-yl)benzoyl]-4-piperidinyl}thiomorpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.4843538
• LogD (pH = 7.4): -0.75068885
• Log P: 0.46191597
• Molar Refractivity: 113.9056 cm^3
• Polarizability: 39.069927 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.47
• LOG S: -2.21
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 3