4-(4-{1H-naphtho[2,3-d]imidazol-2-yl}-1H-1,2,3-triazol-1-yl)piperidine

• ChemBase ID: 585419
• Molecular Formular: C18H18N6
• Molecular Mass: 318.37572
• Monoisotopic Mass: 318.15929461
• SMILES: c1(c2nc3c([nH]2)cc2c(c3)cccc2)nnn(c1)C1CCNCC1
• Canonical SMILES: N1CCC(CC1)n1nnc(c1)c1nc2c([nH]1)cc1c(c2)cccc1
• InChI: InChI=1S/C18H18N6/c1-2-4-13-10-16-15(9-12(13)3-1)20-18(21-16)17-11-24(23-22-17)14-5-7-19-8-6-14/h1-4,9-11,14,19H,5-8H2,(H,20,21)
• InChIKey: WVZJYKPBUSFSHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{1H-naphtho[2,3-d]imidazol-2-yl}-1H-1,2,3-triazol-1-yl)piperidine
• IUPAC Traditional name: 4-(4-{1H-naphtho[2,3-d]imidazol-2-yl}-1,2,3-triazol-1-yl)piperidine
• Synonyms: 2-(1-piperidin-4-yl-1H-1,2,3-triazol-4-yl)-1H-naphtho[2,3-d]imidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.574101
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.879968
• LogD (pH = 7.4): -0.25996426
• Log P: 1.6115023
• Molar Refractivity: 113.5651 cm^3
• Polarizability: 38.37836 Å^3
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.07
• LOG S: -3.39
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 2