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

• ChemBase ID: 315722
• Molecular Formular: C19H25N7
• Molecular Mass: 351.4487
• Monoisotopic Mass: 351.21714384
• SMILES: n1nc(cn1CC1CCN(Cc2ccc(n3cncc3)cc2)CC1)CN
• Canonical SMILES: NCc1nnn(c1)CC1CCN(CC1)Cc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C19H25N7/c20-11-18-14-26(23-22-18)13-17-5-8-24(9-6-17)12-16-1-3-19(4-2-16)25-10-7-21-15-25/h1-4,7,10,14-15,17H,5-6,8-9,11-13,20H2
• InChIKey: GLOFTVFHPIKJFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 77.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -5.054635
• LogD (pH = 7.4): -1.4122403
• Log P: 1.2025149
• Molar Refractivity: 124.0997 cm^3
• Polarizability: 39.914608 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 77.79 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1
• Log P: 0.62
• LOG S: -1.29