2-(3-{2-[1-(piperidin-4-yl)-1H-1,2,3-triazol-4-yl]-1H-imidazol-1-yl}propyl)pyridine

• ChemBase ID: 715786
• Molecular Formular: C18H23N7
• Molecular Mass: 337.42212
• Monoisotopic Mass: 337.20149377
• SMILES: c1(nnn(c1)C1CCNCC1)c1n(ccn1)CCCc1ncccc1
• Canonical SMILES: N1CCC(CC1)n1nnc(c1)c1nccn1CCCc1ccccn1
• InChI: InChI=1S/C18H23N7/c1-2-8-20-15(4-1)5-3-12-24-13-11-21-18(24)17-14-25(23-22-17)16-6-9-19-10-7-16/h1-2,4,8,11,13-14,16,19H,3,5-7,9-10,12H2
• InChIKey: CXCCGTMHGPBWKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.3188162
• LogD (pH = 7.4): -1.3217882
• Log P: 1.2937614
• Molar Refractivity: 117.4438 cm^3
• Polarizability: 37.344944 Å^3
• Polar Surface Area: 73.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.23
• LOG S: -0.86
• Polar Surface Area: 73.45 Å^2
• Rotatable Bonds: 6