2-{3-[4-(1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]phenoxy}acetamide

• ChemBase ID: 416945
• Molecular Formular: C21H22N4O3
• Molecular Mass: 378.42438
• Monoisotopic Mass: 378.16919058
• SMILES: c1(nc2c([nH]1)cccc2)C1CCN(C(=O)c2cc(OCC(=O)N)ccc2)CC1
• Canonical SMILES: NC(=O)COc1cccc(c1)C(=O)N1CCC(CC1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H22N4O3/c22-19(26)13-28-16-5-3-4-15(12-16)21(27)25-10-8-14(9-11-25)20-23-17-6-1-2-7-18(17)24-20/h1-7,12,14H,8-11,13H2,(H2,22,26)(H,23,24)
• InChIKey: UHQBRNLWJDVQFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[4-(1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]phenoxy}acetamide
• IUPAC Traditional name: 2-{3-[4-(1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]phenoxy}acetamide
• Synonyms: 2-(3-{[4-(1H-benzimidazol-2-yl)-1-piperidinyl]carbonyl}phenoxy)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.755129
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2554557
• LogD (pH = 7.4): 1.4601864
• Log P: 1.4636327
• Molar Refractivity: 104.4472 cm^3
• Polarizability: 41.11303 Å^3
• Polar Surface Area: 101.31 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: 1.12
• LOG S: -3.58
• Polar Surface Area: 101.31 Å^2
• Rotatable Bonds: 5