N-{7-[2-(hydroxymethyl)piperidine-1-carbonyl]-1-(2-phenylethyl)-1H-1,3-benzodiazol-5-yl}-2-methoxyacetamide

• ChemBase ID: 332236
• Molecular Formular: C25H30N4O4
• Molecular Mass: 450.5301
• Monoisotopic Mass: 450.22670546
• SMILES: c1(C(=O)N2C(CO)CCCC2)c2c(ncn2CCc2ccccc2)cc(c1)NC(=O)COC
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)N1CCCCC1CO)CCc1ccccc1
• InChI: InChI=1S/C25H30N4O4/c1-33-16-23(31)27-19-13-21(25(32)29-11-6-5-9-20(29)15-30)24-22(14-19)26-17-28(24)12-10-18-7-3-2-4-8-18/h2-4,7-8,13-14,17,20,30H,5-6,9-12,15-16H2,1H3,(H,27,31)
• InChIKey: BGTACBVQCXYVBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.373345
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.011062
• LogD (pH = 7.4): 2.076994
• Log P: 2.0779269
• Molar Refractivity: 127.5255 cm^3
• Polarizability: 48.95591 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: 2.52
• LOG S: -4.87
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 7