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

• ChemBase ID: 522407
• Molecular Formular: C19H25N5OS
• Molecular Mass: 371.4997
• Monoisotopic Mass: 371.17798145
• SMILES: n1nc(cn1CC1CCN(C(=O)Nc2cc(SC)ccc2)CC1)C1CC1
• Canonical SMILES: CSc1cccc(c1)NC(=O)N1CCC(CC1)Cn1nnc(c1)C1CC1
• InChI: InChI=1S/C19H25N5OS/c1-26-17-4-2-3-16(11-17)20-19(25)23-9-7-14(8-10-23)12-24-13-18(21-22-24)15-5-6-15/h2-4,11,13-15H,5-10,12H2,1H3,(H,20,25)
• InChIKey: PKPZKRGTGLRGON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.198227
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1816099
• LogD (pH = 7.4): 3.181613
• Log P: 3.1816137
• Molar Refractivity: 117.7401 cm^3
• Polarizability: 39.875893 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.89
• LOG S: -3.52
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5