5-[3-(4-methylphenoxymethyl)piperidine-1-carbonyl]-1H-1,3-benzodiazole

• ChemBase ID: 754175
• Molecular Formular: C21H23N3O2
• Molecular Mass: 349.42622
• Monoisotopic Mass: 349.17902699
• SMILES: N1(C(=O)c2cc3nc[nH]c3cc2)CC(COc2ccc(cc2)C)CCC1
• Canonical SMILES: Cc1ccc(cc1)OCC1CCCN(C1)C(=O)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C21H23N3O2/c1-15-4-7-18(8-5-15)26-13-16-3-2-10-24(12-16)21(25)17-6-9-19-20(11-17)23-14-22-19/h4-9,11,14,16H,2-3,10,12-13H2,1H3,(H,22,23)
• InChIKey: ILUZUBTYOIVUID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(4-methylphenoxymethyl)piperidine-1-carbonyl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-[3-(4-methylphenoxymethyl)piperidine-1-carbonyl]-1H-1,3-benzodiazole
• Synonyms: 5-({3-[(4-methylphenoxy)methyl]-1-piperidinyl}carbonyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.748904
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1303186
• LogD (pH = 7.4): 3.2238925
• Log P: 3.2252865
• Molar Refractivity: 101.5849 cm^3
• Polarizability: 39.84508 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.59
• LOG S: -3.96
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 4