N-phenyl-3-{2-[1-(piperidin-4-yl)-1H-1,2,3-triazol-4-yl]-1H-imidazol-1-yl}propanamide

• ChemBase ID: 736637
• Molecular Formular: C19H23N7O
• Molecular Mass: 365.43222
• Monoisotopic Mass: 365.19640839
• SMILES: c1(nnn(c1)C1CCNCC1)c1n(ccn1)CCC(=O)Nc1ccccc1
• Canonical SMILES: O=C(Nc1ccccc1)CCn1ccnc1c1nnn(c1)C1CCNCC1
• InChI: InChI=1S/C19H23N7O/c27-18(22-15-4-2-1-3-5-15)8-12-25-13-11-21-19(25)17-14-26(24-23-17)16-6-9-20-10-7-16/h1-5,11,13-14,16,20H,6-10,12H2,(H,22,27)
• InChIKey: KECRGRYBHBHJNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-phenyl-3-{2-[1-(piperidin-4-yl)-1H-1,2,3-triazol-4-yl]-1H-imidazol-1-yl}propanamide
• IUPAC Traditional name: N-phenyl-3-{2-[1-(piperidin-4-yl)-1,2,3-triazol-4-yl]imidazol-1-yl}propanamide
• Synonyms: N-phenyl-3-[2-(1-piperidin-4-yl-1H-1,2,3-triazol-4-yl)-1H-imidazol-1-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.128608
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9598469
• LogD (pH = 7.4): -1.2801831
• Log P: 1.3291128
• Molar Refractivity: 125.1172 cm^3
• Polarizability: 39.598877 Å^3
• Polar Surface Area: 89.66 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: 0.27
• LOG S: -3.4
• Polar Surface Area: 89.66 Å^2
• Rotatable Bonds: 6