N-{1-[(4-fluorophenyl)methyl]-7-[3-(methoxymethyl)piperidine-1-carbonyl]-1H-1,3-benzodiazol-5-yl}-2-methoxyacetamide

• ChemBase ID: 338095
• Molecular Formular: C25H29FN4O4
• Molecular Mass: 468.5205632
• Monoisotopic Mass: 468.21728365
• SMILES: c1(C(=O)N2CC(COC)CCC2)c2n(cnc2cc(c1)NC(=O)COC)Cc1ccc(F)cc1
• Canonical SMILES: COCC1CCCN(C1)C(=O)c1cc(NC(=O)COC)cc2c1n(cn2)Cc1ccc(cc1)F
• InChI: InChI=1S/C25H29FN4O4/c1-33-14-18-4-3-9-29(13-18)25(32)21-10-20(28-23(31)15-34-2)11-22-24(21)30(16-27-22)12-17-5-7-19(26)8-6-17/h5-8,10-11,16,18H,3-4,9,12-15H2,1-2H3,(H,28,31)
• InChIKey: RXRZNSDAMZYSFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(4-fluorophenyl)methyl]-7-[3-(methoxymethyl)piperidine-1-carbonyl]-1H-1,3-benzodiazol-5-yl}-2-methoxyacetamide
• IUPAC Traditional name: N-{1-[(4-fluorophenyl)methyl]-7-[3-(methoxymethyl)piperidine-1-carbonyl]-1,3-benzodiazol-5-yl}-2-methoxyacetamide
• Synonyms: N-(1-(4-fluorobenzyl)-7-{[3-(methoxymethyl)-1-piperidinyl]carbonyl}-1H-benzimidazol-5-yl)-2-methoxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.374248
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1125546
• LogD (pH = 7.4): 2.1744099
• Log P: 2.1752799
• Molar Refractivity: 128.0771 cm^3
• Polarizability: 48.78307 Å^3
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.88
• LOG S: -5.97
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 6