N-[1-ethyl-2-(2-fluorophenyl)-5-[2-(pyridin-2-yl)piperidine-1-carbonyl]-1H-1,3-benzodiazol-7-yl]acetamide

• ChemBase ID: 779767
• Molecular Formular: C28H28FN5O2
• Molecular Mass: 485.5526232
• Monoisotopic Mass: 485.22270338
• SMILES: c1(n(c2c(n1)cc(C(=O)N1C(c3ncccc3)CCCC1)cc2NC(=O)C)CC)c1c(F)cccc1
• Canonical SMILES: CCn1c(nc2c1c(NC(=O)C)cc(c2)C(=O)N1CCCCC1c1ccccn1)c1ccccc1F
• InChI: InChI=1S/C28H28FN5O2/c1-3-33-26-23(31-18(2)35)16-19(17-24(26)32-27(33)20-10-4-5-11-21(20)29)28(36)34-15-9-7-13-25(34)22-12-6-8-14-30-22/h4-6,8,10-12,14,16-17,25H,3,7,9,13,15H2,1-2H3,(H,31,35)
• InChIKey: TZTVYNZFXKIIKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-ethyl-2-(2-fluorophenyl)-5-[2-(pyridin-2-yl)piperidine-1-carbonyl]-1H-1,3-benzodiazol-7-yl]acetamide
• IUPAC Traditional name: N-[3-ethyl-2-(2-fluorophenyl)-6-[2-(pyridin-2-yl)piperidine-1-carbonyl]-1,3-benzodiazol-4-yl]acetamide
• Synonyms: N-(1-ethyl-2-(2-fluorophenyl)-5-{[2-(2-pyridinyl)-1-piperidinyl]carbonyl}-1H-benzimidazol-7-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.457697
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.1694264
• LogD (pH = 7.4): 4.1934433
• Log P: 4.193758
• Molar Refractivity: 147.4874 cm^3
• Polarizability: 53.055904 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.66
• LOG S: -7.22
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 4