(1-{2-[2-(2-butyl-1H-imidazol-4-yl)-1H-imidazol-1-yl]ethyl}piperidin-2-yl)methanol

• ChemBase ID: 485055
• Molecular Formular: C18H29N5O
• Molecular Mass: 331.45576
• Monoisotopic Mass: 331.23721057
• SMILES: c1(c2n(ccn2)CCN2C(CO)CCCC2)nc([nH]c1)CCCC
• Canonical SMILES: CCCCc1[nH]cc(n1)c1nccn1CCN1CCCCC1CO
• InChI: InChI=1S/C18H29N5O/c1-2-3-7-17-20-13-16(21-17)18-19-8-10-23(18)12-11-22-9-5-4-6-15(22)14-24/h8,10,13,15,24H,2-7,9,11-12,14H2,1H3,(H,20,21)
• InChIKey: VWQPIZHOJQPOPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{2-[2-(2-butyl-1H-imidazol-4-yl)-1H-imidazol-1-yl]ethyl}piperidin-2-yl)methanol
• IUPAC Traditional name: (1-{2-[2-(2-butyl-1H-imidazol-4-yl)imidazol-1-yl]ethyl}piperidin-2-yl)methanol
• Synonyms: {1-[2-(2'-butyl-1H,1'H-2,4'-biimidazol-1-yl)ethyl]piperidin-2-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.688761
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1913496
• LogD (pH = 7.4): 0.6385217
• Log P: 2.322016
• Molar Refractivity: 105.9871 cm^3
• Polarizability: 37.59033 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.55
• LOG S: -2.79
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 8