3-(1-methylpiperidin-2-yl)-N-{[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl}propanamide

• ChemBase ID: 373978
• Molecular Formular: C17H24N6O
• Molecular Mass: 328.41206
• Monoisotopic Mass: 328.20115942
• SMILES: n1(c2c(CNC(=O)CCC3N(C)CCCC3)cccn2)ncnc1
• Canonical SMILES: O=C(NCc1cccnc1n1cncn1)CCC1CCCCN1C
• InChI: InChI=1S/C17H24N6O/c1-22-10-3-2-6-15(22)7-8-16(24)20-11-14-5-4-9-19-17(14)23-13-18-12-21-23/h4-5,9,12-13,15H,2-3,6-8,10-11H2,1H3,(H,20,24)
• InChIKey: WLMQJTJJTNNOIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methylpiperidin-2-yl)-N-{[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl}propanamide
• IUPAC Traditional name: 3-(1-methylpiperidin-2-yl)-N-{[2-(1,2,4-triazol-1-yl)pyridin-3-yl]methyl}propanamide
• Synonyms: 3-(1-methylpiperidin-2-yl)-N-{[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.302634
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.3665407
• LogD (pH = 7.4): -1.0892915
• Log P: 1.0212505
• Molar Refractivity: 94.3632 cm^3
• Polarizability: 35.380844 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: 5
• H Donor: 1
• Log P: 0.99
• LOG S: -2.44
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 6