3-(1,3-benzothiazol-2-yl)-N-(1-propyl-1H-1,2,3-triazol-4-yl)piperidine-1-carboxamide

• ChemBase ID: 769964
• Molecular Formular: C18H22N6OS
• Molecular Mass: 370.47188
• Monoisotopic Mass: 370.15758035
• SMILES: c1(nc2c(s1)cccc2)C1CN(C(=O)Nc2nnn(c2)CCC)CCC1
• Canonical SMILES: CCCn1nnc(c1)NC(=O)N1CCCC(C1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C18H22N6OS/c1-2-9-24-12-16(21-22-24)20-18(25)23-10-5-6-13(11-23)17-19-14-7-3-4-8-15(14)26-17/h3-4,7-8,12-13H,2,5-6,9-11H2,1H3,(H,20,25)
• InChIKey: CLZFMBKUADTUSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-benzothiazol-2-yl)-N-(1-propyl-1H-1,2,3-triazol-4-yl)piperidine-1-carboxamide
• IUPAC Traditional name: 3-(1,3-benzothiazol-2-yl)-N-(1-propyl-1,2,3-triazol-4-yl)piperidine-1-carboxamide
• Synonyms: 3-(1,3-benzothiazol-2-yl)-N-(1-propyl-1H-1,2,3-triazol-4-yl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.870597
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.534348
• LogD (pH = 7.4): 3.5342946
• Log P: 3.5344353
• Molar Refractivity: 113.3912 cm^3
• Polarizability: 39.258347 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.09
• LOG S: -3.69
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4