(1-{2-[2-(1H-1,3-benzodiazol-2-yl)-1H-imidazol-1-yl]ethyl}piperidin-2-yl)methanol

• ChemBase ID: 386508
• Molecular Formular: C18H23N5O
• Molecular Mass: 325.40812
• Monoisotopic Mass: 325.19026038
• SMILES: c1(nc2c([nH]1)cccc2)c1n(ccn1)CCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCn1ccnc1c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H23N5O/c24-13-14-5-3-4-9-22(14)11-12-23-10-8-19-18(23)17-20-15-6-1-2-7-16(15)21-17/h1-2,6-8,10,14,24H,3-5,9,11-13H2,(H,20,21)
• InChIKey: BPFNOXGNXWJAQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{2-[2-(1H-1,3-benzodiazol-2-yl)-1H-imidazol-1-yl]ethyl}piperidin-2-yl)methanol
• IUPAC Traditional name: (1-{2-[2-(1H-1,3-benzodiazol-2-yl)imidazol-1-yl]ethyl}piperidin-2-yl)methanol
• Synonyms: (1-{2-[2-(1H-benzimidazol-2-yl)-1H-imidazol-1-yl]ethyl}piperidin-2-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.181343
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2106042
• LogD (pH = 7.4): 0.44290122
• Log P: 1.7735012
• Molar Refractivity: 114.0106 cm^3
• Polarizability: 37.130867 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: 3.32
• LOG S: -3.4
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 5