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

• ChemBase ID: 747472
• Molecular Formular: C20H26N6O
• Molecular Mass: 366.46004
• Monoisotopic Mass: 366.21680948
• SMILES: c1(nnn(c1)C1CCNCC1)c1n(ccn1)CCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCCn1ccnc1c1nnn(c1)C1CCNCC1
• InChI: InChI=1S/C20H26N6O/c1-27-18-6-4-16(5-7-18)3-2-13-25-14-12-22-20(25)19-15-26(24-23-19)17-8-10-21-11-9-17/h4-7,12,14-15,17,21H,2-3,8-11,13H2,1H3
• InChIKey: MSVHDWLRDATGRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.26
• Polar Surface Area: 69.79 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 1
• Log P: 1.64

JChem

• Molar Refractivity: 126.4877 cm^3
• Polarizability: 40.760555 Å^3
• Polar Surface Area: 69.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.80957013
• LogD (pH = 7.4): -0.12945728
• Log P: 2.4798465