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

• ChemBase ID: 670119
• Molecular Formular: C20H26N6OS
• Molecular Mass: 398.52504
• Monoisotopic Mass: 398.18888048
• SMILES: c1(nnn(c1)C1CN(Cc2nc3c(s2)cccc3)CCC1)C(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)c1nnn(c1)C1CCCN(C1)Cc1nc2c(s1)cccc2)C
• InChI: InChI=1S/C20H26N6OS/c1-14(2)10-21-20(27)17-12-26(24-23-17)15-6-5-9-25(11-15)13-19-22-16-7-3-4-8-18(16)28-19/h3-4,7-8,12,14-15H,5-6,9-11,13H2,1-2H3,(H,21,27)
• InChIKey: NFNNYYSMQASPRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]-N-(2-methylpropyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]-N-(2-methylpropyl)-1,2,3-triazole-4-carboxamide
• Synonyms: 1-[1-(1,3-benzothiazol-2-ylmethyl)-3-piperidinyl]-N-isobutyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.719813
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4673206
• LogD (pH = 7.4): 2.943199
• Log P: 3.1467745
• Molar Refractivity: 120.9063 cm^3
• Polarizability: 43.125546 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.7
• LOG S: -4.73
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5