1-{3-[4-(3-methylthiophen-2-yl)-1H-1,2,3-triazol-1-yl]propyl}piperidine-3-carboxamide

• ChemBase ID: 664757
• Molecular Formular: C16H23N5OS
• Molecular Mass: 333.45172
• Monoisotopic Mass: 333.16233138
• SMILES: c1(nnn(c1)CCCN1CC(C(=O)N)CCC1)c1c(ccs1)C
• Canonical SMILES: NC(=O)C1CCCN(C1)CCCn1nnc(c1)c1sccc1C
• InChI: InChI=1S/C16H23N5OS/c1-12-5-9-23-15(12)14-11-21(19-18-14)8-3-7-20-6-2-4-13(10-20)16(17)22/h5,9,11,13H,2-4,6-8,10H2,1H3,(H2,17,22)
• InChIKey: GRZZPWNPPDTXAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[4-(3-methylthiophen-2-yl)-1H-1,2,3-triazol-1-yl]propyl}piperidine-3-carboxamide
• IUPAC Traditional name: 1-{3-[4-(3-methylthiophen-2-yl)-1,2,3-triazol-1-yl]propyl}piperidine-3-carboxamide
• Synonyms: 1-{3-[4-(3-methyl-2-thienyl)-1H-1,2,3-triazol-1-yl]propyl}piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.272272
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5688128
• LogD (pH = 7.4): -0.38385758
• Log P: 1.8445549
• Molar Refractivity: 102.9483 cm^3
• Polarizability: 36.138687 Å^3
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.37
• LOG S: -2.8
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 6