2-{5-[4-(benzyloxy)piperidine-1-carbonyl]-1H-1,3-benzodiazol-1-yl}ethan-1-ol

• ChemBase ID: 694977
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: n1c2c(n(c1)CCO)ccc(C(=O)N1CCC(CC1)OCc1ccccc1)c2
• Canonical SMILES: OCCn1cnc2c1ccc(c2)C(=O)N1CCC(CC1)OCc1ccccc1
• InChI: InChI=1S/C22H25N3O3/c26-13-12-25-16-23-20-14-18(6-7-21(20)25)22(27)24-10-8-19(9-11-24)28-15-17-4-2-1-3-5-17/h1-7,14,16,19,26H,8-13,15H2
• InChIKey: RQXVWMLQBGHQDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[4-(benzyloxy)piperidine-1-carbonyl]-1H-1,3-benzodiazol-1-yl}ethan-1-ol
• IUPAC Traditional name: 2-{5-[4-(benzyloxy)piperidine-1-carbonyl]-1,3-benzodiazol-1-yl}ethanol
• Synonyms: 2-(5-{[4-(benzyloxy)piperidin-1-yl]carbonyl}-1H-benzimidazol-1-yl)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.456239
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7120734
• LogD (pH = 7.4): 1.7758348
• Log P: 1.7767297
• Molar Refractivity: 108.1174 cm^3
• Polarizability: 42.30317 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.47
• LOG S: -3.22
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 6