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

• ChemBase ID: 410577
• Molecular Formular: C26H31FN4O4
• Molecular Mass: 482.5471432
• Monoisotopic Mass: 482.23293371
• SMILES: c1(c2n(cnc2cc(c1)NC(=O)COC)Cc1ccc(F)cc1)C(=O)N1CCC(CC1)C(O)CC
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)N1CCC(CC1)C(CC)O)Cc1ccc(cc1)F
• InChI: InChI=1S/C26H31FN4O4/c1-3-23(32)18-8-10-30(11-9-18)26(34)21-12-20(29-24(33)15-35-2)13-22-25(21)31(16-28-22)14-17-4-6-19(27)7-5-17/h4-7,12-13,16,18,23,32H,3,8-11,14-15H2,1-2H3,(H,29,33)
• InChIKey: NYHJYGFLELBDQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.373115
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3669348
• LogD (pH = 7.4): 2.4288237
• Log P: 2.4296942
• Molar Refractivity: 132.3675 cm^3
• Polarizability: 50.54839 Å^3
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.15
• LOG S: -5.87
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 6