3-[(3-hydroxypiperidin-1-yl)methyl]-N-(1-propyl-1H-1,2,4-triazol-3-yl)benzamide

• ChemBase ID: 728319
• Molecular Formular: C18H25N5O2
• Molecular Mass: 343.4234
• Monoisotopic Mass: 343.20082507
• SMILES: c1(ncn(n1)CCC)NC(=O)c1cc(CN2CC(O)CCC2)ccc1
• Canonical SMILES: CCCn1cnc(n1)NC(=O)c1cccc(c1)CN1CCCC(C1)O
• InChI: InChI=1S/C18H25N5O2/c1-2-8-23-13-19-18(21-23)20-17(25)15-6-3-5-14(10-15)11-22-9-4-7-16(24)12-22/h3,5-6,10,13,16,24H,2,4,7-9,11-12H2,1H3,(H,20,21,25)
• InChIKey: WPXIBCCKLMCLMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-hydroxypiperidin-1-yl)methyl]-N-(1-propyl-1H-1,2,4-triazol-3-yl)benzamide
• IUPAC Traditional name: 3-[(3-hydroxypiperidin-1-yl)methyl]-N-(1-propyl-1,2,4-triazol-3-yl)benzamide
• Synonyms: 3-[(3-hydroxypiperidin-1-yl)methyl]-N-(1-propyl-1H-1,2,4-triazol-3-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.903772
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.22067344
• LogD (pH = 7.4): 1.5156456
• Log P: 2.0814466
• Molar Refractivity: 110.9338 cm^3
• Polarizability: 36.783085 Å^3
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.78
• LOG S: -2.37
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 6