N-(propan-2-yl)-1-[1-(thiophen-2-ylmethyl)piperidin-3-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 841893
• Molecular Formular: C16H23N5OS
• Molecular Mass: 333.45172
• Monoisotopic Mass: 333.16233138
• SMILES: c1(nnn(c1)C1CN(Cc2sccc2)CCC1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)C1CCCN(C1)Cc1cccs1)C
• InChI: InChI=1S/C16H23N5OS/c1-12(2)17-16(22)15-11-21(19-18-15)13-5-3-7-20(9-13)10-14-6-4-8-23-14/h4,6,8,11-13H,3,5,7,9-10H2,1-2H3,(H,17,22)
• InChIKey: LJKJOCKYJBOEIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(propan-2-yl)-1-[1-(thiophen-2-ylmethyl)piperidin-3-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-isopropyl-1-[1-(thiophen-2-ylmethyl)piperidin-3-yl]-1,2,3-triazole-4-carboxamide
• Synonyms: N-isopropyl-1-[1-(2-thienylmethyl)-3-piperidinyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.841188
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.34528726
• LogD (pH = 7.4): 1.426279
• Log P: 2.3753433
• Molar Refractivity: 102.8217 cm^3
• Polarizability: 34.6671 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: 5
• H Donor: 1
• Log P: 2.78
• LOG S: -3.67
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4