N,3-dimethyl-N-[1-(2-phenylethyl)piperidin-3-yl]-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carboxamide

• ChemBase ID: 857029
• Molecular Formular: C21H26N6O
• Molecular Mass: 378.47074
• Monoisotopic Mass: 378.21680948
• SMILES: n1nc2c(n1C)ncc(C(=O)N(C1CN(CCc3ccccc3)CCC1)C)c2
• Canonical SMILES: CN(C(=O)c1cnc2c(c1)nnn2C)C1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C21H26N6O/c1-25(21(28)17-13-19-20(22-14-17)26(2)24-23-19)18-9-6-11-27(15-18)12-10-16-7-4-3-5-8-16/h3-5,7-8,13-14,18H,6,9-12,15H2,1-2H3
• InChIKey: SSFGOOSMCXFWSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,3-dimethyl-N-[1-(2-phenylethyl)piperidin-3-yl]-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carboxamide
• IUPAC Traditional name: N,3-dimethyl-N-[1-(2-phenylethyl)piperidin-3-yl]-[1,2,3]triazolo[4,5-b]pyridine-6-carboxamide
• Synonyms: N,3-dimethyl-N-[1-(2-phenylethyl)-3-piperidinyl]-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.4006884
• LogD (pH = 7.4): 1.3667026
• Log P: 2.3700836
• Molar Refractivity: 120.5395 cm^3
• Polarizability: 41.860218 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.63
• LOG S: -3.35
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 5