6-fluoro-2-{[3-(2-methoxybenzoyl)piperidin-1-yl]methyl}-1H-1,3-benzodiazole

• ChemBase ID: 497877
• Molecular Formular: C21H22FN3O2
• Molecular Mass: 367.4166832
• Monoisotopic Mass: 367.16960518
• SMILES: n1c([nH]c2c1ccc(c2)F)CN1CC(C(=O)c2c(OC)cccc2)CCC1
• Canonical SMILES: COc1ccccc1C(=O)C1CCCN(C1)Cc1nc2c([nH]1)cc(cc2)F
• InChI: InChI=1S/C21H22FN3O2/c1-27-19-7-3-2-6-16(19)21(26)14-5-4-10-25(12-14)13-20-23-17-9-8-15(22)11-18(17)24-20/h2-3,6-9,11,14H,4-5,10,12-13H2,1H3,(H,23,24)
• InChIKey: SDJOYPJBVJGEKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-2-{[3-(2-methoxybenzoyl)piperidin-1-yl]methyl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-fluoro-2-{[3-(2-methoxybenzoyl)piperidin-1-yl]methyl}-3H-1,3-benzodiazole
• Synonyms: {1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-3-piperidinyl}(2-methoxyphenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.080282
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.313391
• LogD (pH = 7.4): 3.2026289
• Log P: 3.242355
• Molar Refractivity: 101.5628 cm^3
• Polarizability: 40.144474 Å^3
• Polar Surface Area: 58.22 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: 4.0
• LOG S: -3.83
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 4