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

• ChemBase ID: 826504
• Molecular Formular: C20H26N6O
• Molecular Mass: 366.46004
• Monoisotopic Mass: 366.21680948
• SMILES: c1(nnc[nH]1)C1CN(Cc2ccc(cc2)OCCCn2cncc2)CCC1
• Canonical SMILES: C(Oc1ccc(cc1)CN1CCCC(C1)c1[nH]cnn1)CCn1ccnc1
• InChI: InChI=1S/C20H26N6O/c1-3-18(20-22-15-23-24-20)14-26(9-1)13-17-4-6-19(7-5-17)27-12-2-10-25-11-8-21-16-25/h4-8,11,15-16,18H,1-3,9-10,12-14H2,(H,22,23,24)
• InChIKey: LSZZRNCGPXHLBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.677998
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.3765113
• LogD (pH = 7.4): -0.22413154
• Log P: 1.0822382
• Molar Refractivity: 107.1237 cm^3
• Polarizability: 40.151917 Å^3
• Polar Surface Area: 71.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.22
• LOG S: -1.91
• Polar Surface Area: 71.86 Å^2
• Rotatable Bonds: 8