4-[4-(2-hydroxypropyl)-1H-1,2,3-triazol-1-yl]-N-[2-(methylsulfanyl)phenyl]piperidine-1-carboxamide

• ChemBase ID: 602188
• Molecular Formular: C18H25N5O2S
• Molecular Mass: 375.4884
• Monoisotopic Mass: 375.17289607
• SMILES: n1n(cc(n1)CC(O)C)C1CCN(C(=O)Nc2c(SC)cccc2)CC1
• Canonical SMILES: CSc1ccccc1NC(=O)N1CCC(CC1)n1nnc(c1)CC(O)C
• InChI: InChI=1S/C18H25N5O2S/c1-13(24)11-14-12-23(21-20-14)15-7-9-22(10-8-15)18(25)19-16-5-3-4-6-17(16)26-2/h3-6,12-13,15,24H,7-11H2,1-2H3,(H,19,25)
• InChIKey: RFUAZWQUFHUFDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(2-hydroxypropyl)-1H-1,2,3-triazol-1-yl]-N-[2-(methylsulfanyl)phenyl]piperidine-1-carboxamide
• IUPAC Traditional name: 4-[4-(2-hydroxypropyl)-1,2,3-triazol-1-yl]-N-[2-(methylsulfanyl)phenyl]piperidine-1-carboxamide
• Synonyms: 4-[4-(2-hydroxypropyl)-1H-1,2,3-triazol-1-yl]-N-[2-(methylthio)phenyl]-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.458976
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7775526
• LogD (pH = 7.4): 1.7775528
• Log P: 1.7775565
• Molar Refractivity: 116.3433 cm^3
• Polarizability: 39.480167 Å^3
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.17
• LOG S: -3.1
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 5