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

• ChemBase ID: 545757
• Molecular Formular: C14H21N5O
• Molecular Mass: 275.34944
• Monoisotopic Mass: 275.17461032
• SMILES: c1(c2nc[nH]c2)n(ccn1)CCCN1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)CCCn1ccnc1c1c[nH]cn1
• InChI: InChI=1S/C14H21N5O/c20-12-2-7-18(8-3-12)5-1-6-19-9-4-16-14(19)13-10-15-11-17-13/h4,9-12,20H,1-3,5-8H2,(H,15,17)
• InChIKey: MGNSCFMMLOVLQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.310801
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.7197676
• LogD (pH = 7.4): -2.0986872
• Log P: -0.23273374
• Molar Refractivity: 88.2027 cm^3
• Polarizability: 30.302063 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.15
• LOG S: -1.38
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 5