4-[(3-benzyl-1H-1,2,4-triazol-5-yl)methyl]-1-propylpiperidine

• ChemBase ID: 855335
• Molecular Formular: C18H26N4
• Molecular Mass: 298.42584
• Monoisotopic Mass: 298.21574685
• SMILES: n1c(n[nH]c1CC1CCN(CC1)CCC)Cc1ccccc1
• Canonical SMILES: CCCN1CCC(CC1)Cc1[nH]nc(n1)Cc1ccccc1
• InChI: InChI=1S/C18H26N4/c1-2-10-22-11-8-16(9-12-22)14-18-19-17(20-21-18)13-15-6-4-3-5-7-15/h3-7,16H,2,8-14H2,1H3,(H,19,20,21)
• InChIKey: KBLTWPZHRPTTFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-benzyl-1H-1,2,4-triazol-5-yl)methyl]-1-propylpiperidine
• IUPAC Traditional name: 4-[(5-benzyl-2H-1,2,4-triazol-3-yl)methyl]-1-propylpiperidine
• Synonyms: 4-[(3-benzyl-1H-1,2,4-triazol-5-yl)methyl]-1-propylpiperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.150626
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.1085377
• LogD (pH = 7.4): 1.4279071
• Log P: 3.1889088
• Molar Refractivity: 92.2805 cm^3
• Polarizability: 34.913372 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.56
• LOG S: -3.41
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 6