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

• ChemBase ID: 790139
• Molecular Formular: C21H20FN3O3
• Molecular Mass: 381.4002032
• Monoisotopic Mass: 381.14886974
• SMILES: N1(C(=O)c2cc3nc[nH]c3cc2)CC(C(=O)c2cc(c(cc2)OC)F)CCC1
• Canonical SMILES: COc1ccc(cc1F)C(=O)C1CCCN(C1)C(=O)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C21H20FN3O3/c1-28-19-7-5-13(9-16(19)22)20(26)15-3-2-8-25(11-15)21(27)14-4-6-17-18(10-14)24-12-23-17/h4-7,9-10,12,15H,2-3,8,11H2,1H3,(H,23,24)
• InChIKey: FVAISPQDXINXPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(3-fluoro-4-methoxybenzoyl)piperidine-1-carbonyl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-[3-(3-fluoro-4-methoxybenzoyl)piperidine-1-carbonyl]-1H-1,3-benzodiazole
• Synonyms: [1-(1H-benzimidazol-5-ylcarbonyl)-3-piperidinyl](3-fluoro-4-methoxyphenyl)methanone

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1
• Log P: 2.91
• LOG S: -4.69
• Polar Surface Area: 75.29 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 11.748723
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4308615
• LogD (pH = 7.4): 2.524391
• Log P: 2.5257843
• Molar Refractivity: 102.5649 cm^3
• Polarizability: 39.628075 Å^3
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 4