2-methoxy-N-[7-(4-methoxypiperidine-1-carbonyl)-1-(2-phenylethyl)-1H-1,3-benzodiazol-5-yl]acetamide

• ChemBase ID: 364913
• Molecular Formular: C25H30N4O4
• Molecular Mass: 450.5301
• Monoisotopic Mass: 450.22670546
• SMILES: c1(C(=O)N2CCC(CC2)OC)c2c(ncn2CCc2ccccc2)cc(c1)NC(=O)COC
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)N1CCC(CC1)OC)CCc1ccccc1
• InChI: InChI=1S/C25H30N4O4/c1-32-16-23(30)27-19-14-21(25(31)28-12-9-20(33-2)10-13-28)24-22(15-19)26-17-29(24)11-8-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3,(H,27,30)
• InChIKey: ZDZJRGCDKICRPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-N-[7-(4-methoxypiperidine-1-carbonyl)-1-(2-phenylethyl)-1H-1,3-benzodiazol-5-yl]acetamide
• IUPAC Traditional name: 2-methoxy-N-[7-(4-methoxypiperidine-1-carbonyl)-1-(2-phenylethyl)-1,3-benzodiazol-5-yl]acetamide
• Synonyms: 2-methoxy-N-[7-[(4-methoxy-1-piperidinyl)carbonyl]-1-(2-phenylethyl)-1H-benzimidazol-5-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.374281
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7515613
• LogD (pH = 7.4): 1.8181388
• Log P: 1.8190818
• Molar Refractivity: 127.8965 cm^3
• Polarizability: 49.02823 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: 1.45
• LOG S: -4.58
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 6