N-[7-(3-acetylpiperidine-1-carbonyl)-1-(2-phenylethyl)-1H-1,3-benzodiazol-5-yl]-2-methoxyacetamide

• ChemBase ID: 340673
• Molecular Formular: C26H30N4O4
• Molecular Mass: 462.5408
• Monoisotopic Mass: 462.22670546
• SMILES: c1(C(=O)N2CC(C(=O)C)CCC2)c2c(ncn2CCc2ccccc2)cc(c1)NC(=O)COC
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)N1CCCC(C1)C(=O)C)CCc1ccccc1
• InChI: InChI=1S/C26H30N4O4/c1-18(31)20-9-6-11-29(15-20)26(33)22-13-21(28-24(32)16-34-2)14-23-25(22)30(17-27-23)12-10-19-7-4-3-5-8-19/h3-5,7-8,13-14,17,20H,6,9-12,15-16H2,1-2H3,(H,28,32)
• InChIKey: RSPKSSHWMYBQJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.374273
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3490763
• LogD (pH = 7.4): 2.4155972
• Log P: 2.4165392
• Molar Refractivity: 131.2 cm^3
• Polarizability: 50.250435 Å^3
• Polar Surface Area: 93.53 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: 2.5
• LOG S: -4.56
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 7