N-(2-ethyl-6-methylphenyl)-3-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)propanamide

• ChemBase ID: 433303
• Molecular Formular: C23H29N5O
• Molecular Mass: 391.50926
• Monoisotopic Mass: 391.23721057
• SMILES: c1(n2c(nn1)cccc2)C1CN(CCC(=O)Nc2c(cccc2CC)C)CCC1
• Canonical SMILES: CCc1cccc(c1NC(=O)CCN1CCCC(C1)c1nnc2n1cccc2)C
• InChI: InChI=1S/C23H29N5O/c1-3-18-9-6-8-17(2)22(18)24-21(29)12-15-27-13-7-10-19(16-27)23-26-25-20-11-4-5-14-28(20)23/h4-6,8-9,11,14,19H,3,7,10,12-13,15-16H2,1-2H3,(H,24,29)
• InChIKey: PWSXWPUZUJHRJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-ethyl-6-methylphenyl)-3-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)propanamide
• IUPAC Traditional name: N-(2-ethyl-6-methylphenyl)-3-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)propanamide
• Synonyms: N-(2-ethyl-6-methylphenyl)-3-(3-[1,2,4]triazolo[4,3-a]pyridin-3-ylpiperidin-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.392091
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.081239216
• LogD (pH = 7.4): 1.747279
• Log P: 3.1854053
• Molar Refractivity: 119.9103 cm^3
• Polarizability: 44.019505 Å^3
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.85
• LOG S: -3.64
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 6