1-{3-methyl-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carbonyl}-3-[2-(2-methylphenyl)ethyl]piperidine

• ChemBase ID: 794260
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: n1nc2c(n1C)ncc(C(=O)N1CC(CCc3c(C)cccc3)CCC1)c2
• Canonical SMILES: O=C(c1cnc2c(c1)nnn2C)N1CCCC(C1)CCc1ccccc1C
• InChI: InChI=1S/C21H25N5O/c1-15-6-3-4-8-17(15)10-9-16-7-5-11-26(14-16)21(27)18-12-19-20(22-13-18)25(2)24-23-19/h3-4,6,8,12-13,16H,5,7,9-11,14H2,1-2H3
• InChIKey: XKJOEMPLYMKYPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-methyl-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carbonyl}-3-[2-(2-methylphenyl)ethyl]piperidine
• IUPAC Traditional name: 1-{3-methyl-[1,2,3]triazolo[4,5-b]pyridine-6-carbonyl}-3-[2-(2-methylphenyl)ethyl]piperidine
• Synonyms: 3-methyl-6-({3-[2-(2-methylphenyl)ethyl]-1-piperidinyl}carbonyl)-3H-[1,2,3]triazolo[4,5-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6244411
• LogD (pH = 7.4): 3.6244419
• Log P: 3.6244419
• Molar Refractivity: 116.8934 cm^3
• Polarizability: 40.256546 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.97
• LOG S: -4.39
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4