1-[3-(piperidine-1-carbonyl)phenyl]-3-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]urea

• ChemBase ID: 627535
• Molecular Formular: C17H22N6O2S
• Molecular Mass: 374.46058
• Monoisotopic Mass: 374.15249497
• SMILES: n1[nH]c(cn1)SCCNC(=O)Nc1cc(C(=O)N2CCCCC2)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)C(=O)N1CCCCC1)NCCSc1cnn[nH]1
• InChI: InChI=1S/C17H22N6O2S/c24-16(23-8-2-1-3-9-23)13-5-4-6-14(11-13)20-17(25)18-7-10-26-15-12-19-22-21-15/h4-6,11-12H,1-3,7-10H2,(H2,18,20,25)(H,19,21,22)
• InChIKey: SIAIXVMBPMXFBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(piperidine-1-carbonyl)phenyl]-3-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]urea
• IUPAC Traditional name: 1-[3-(piperidine-1-carbonyl)phenyl]-3-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]urea
• Synonyms: N-[3-(piperidin-1-ylcarbonyl)phenyl]-N'-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.563874
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.4286531
• LogD (pH = 7.4): 1.21274
• Log P: 1.432297
• Molar Refractivity: 103.857 cm^3
• Polarizability: 38.125977 Å^3
• Polar Surface Area: 103.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.18
• LOG S: -2.94
• Polar Surface Area: 103.01 Å^2
• Rotatable Bonds: 6