5-fluoro-1-{1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-4-yl}-2-[(2-methoxyphenyl)methyl]-1H-1,3-benzodiazole

• ChemBase ID: 501761
• Molecular Formular: C27H28FN3O4
• Molecular Mass: 477.5273232
• Monoisotopic Mass: 477.20638461
• SMILES: c1(nc2c(n1C1CCN(C(=O)c3oc(cc3)COC)CC1)ccc(c2)F)Cc1c(OC)cccc1
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCC(CC1)n1c(Cc2ccccc2OC)nc2c1ccc(c2)F
• InChI: InChI=1S/C27H28FN3O4/c1-33-17-21-8-10-25(35-21)27(32)30-13-11-20(12-14-30)31-23-9-7-19(28)16-22(23)29-26(31)15-18-5-3-4-6-24(18)34-2/h3-10,16,20H,11-15,17H2,1-2H3
• InChIKey: YLNLZJKTASSTRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-1-{1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-4-yl}-2-[(2-methoxyphenyl)methyl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-fluoro-1-{1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-4-yl}-2-[(2-methoxyphenyl)methyl]-1,3-benzodiazole
• Synonyms: 5-fluoro-2-(2-methoxybenzyl)-1-{1-[5-(methoxymethyl)-2-furoyl]-4-piperidinyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0257096
• LogD (pH = 7.4): 3.3820353
• Log P: 3.3895147
• Molar Refractivity: 129.9357 cm^3
• Polarizability: 50.326263 Å^3
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.93
• LOG S: -6.21
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 5