2-{5-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]-1H-1,3-benzodiazol-1-yl}ethan-1-ol

• ChemBase ID: 698152
• Molecular Formular: C18H21N5O2
• Molecular Mass: 339.39164
• Monoisotopic Mass: 339.16952494
• SMILES: N1(C(=O)c2cc3ncn(c3cc2)CCO)CC(c2ncc[nH]2)CCC1
• Canonical SMILES: OCCn1cnc2c1ccc(c2)C(=O)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C18H21N5O2/c24-9-8-23-12-21-15-10-13(3-4-16(15)23)18(25)22-7-1-2-14(11-22)17-19-5-6-20-17/h3-6,10,12,14,24H,1-2,7-9,11H2,(H,19,20)
• InChIKey: XOFKNBDFQGHZQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]-1H-1,3-benzodiazol-1-yl}ethan-1-ol
• IUPAC Traditional name: 2-{5-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]-1,3-benzodiazol-1-yl}ethanol
• Synonyms: 2-(5-{[3-(1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-1H-benzimidazol-1-yl)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.867027
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.2993537
• LogD (pH = 7.4): 0.47765446
• Log P: 0.5212748
• Molar Refractivity: 94.067 cm^3
• Polarizability: 36.58769 Å^3
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.81
• LOG S: -2.29
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 4