5-[3-(3-fluorophenoxymethyl)piperidine-1-carbonyl]-2-methyl-1H-1,3-benzodiazole

• ChemBase ID: 738866
• Molecular Formular: C21H22FN3O2
• Molecular Mass: 367.4166832
• Monoisotopic Mass: 367.16960518
• SMILES: n1c([nH]c2c1cc(C(=O)N1CC(COc3cc(F)ccc3)CCC1)cc2)C
• Canonical SMILES: Fc1cccc(c1)OCC1CCCN(C1)C(=O)c1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C21H22FN3O2/c1-14-23-19-8-7-16(10-20(19)24-14)21(26)25-9-3-4-15(12-25)13-27-18-6-2-5-17(22)11-18/h2,5-8,10-11,15H,3-4,9,12-13H2,1H3,(H,23,24)
• InChIKey: AFIHGKCCSPNEIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(3-fluorophenoxymethyl)piperidine-1-carbonyl]-2-methyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-[3-(3-fluorophenoxymethyl)piperidine-1-carbonyl]-2-methyl-1H-1,3-benzodiazole
• Synonyms: 5-({3-[(3-fluorophenoxy)methyl]-1-piperidinyl}carbonyl)-2-methyl-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.203982
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6954918
• LogD (pH = 7.4): 2.972474
• Log P: 2.9776318
• Molar Refractivity: 101.2008 cm^3
• Polarizability: 39.482178 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: 2.43
• LOG S: -3.95
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 4