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

• ChemBase ID: 394245
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: N1(C(=O)c2cc3nc[nH]c3cc2)CC(COc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)OCC1CCCN(C1)C(=O)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C21H23N3O3/c1-26-17-5-2-6-18(11-17)27-13-15-4-3-9-24(12-15)21(25)16-7-8-19-20(10-16)23-14-22-19/h2,5-8,10-11,14-15H,3-4,9,12-13H2,1H3,(H,22,23)
• InChIKey: IGYJIHWYLXNDHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.748904
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4592261
• LogD (pH = 7.4): 2.5527997
• Log P: 2.5541937
• Molar Refractivity: 103.0069 cm^3
• Polarizability: 40.587658 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.93
• LOG S: -3.51
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 5