3-(1H-1,3-benzodiazol-2-yl)-1-[3-(3-methoxybenzoyl)piperidin-1-yl]propan-1-one

• ChemBase ID: 731386
• Molecular Formular: C23H25N3O3
• Molecular Mass: 391.4629
• Monoisotopic Mass: 391.18959168
• SMILES: n1c([nH]c2c1cccc2)CCC(=O)N1CC(C(=O)c2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)C(=O)C1CCCN(C1)C(=O)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C23H25N3O3/c1-29-18-8-4-6-16(14-18)23(28)17-7-5-13-26(15-17)22(27)12-11-21-24-19-9-2-3-10-20(19)25-21/h2-4,6,8-10,14,17H,5,7,11-13,15H2,1H3,(H,24,25)
• InChIKey: QUAAFYWLUVRCMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,3-benzodiazol-2-yl)-1-[3-(3-methoxybenzoyl)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(1H-1,3-benzodiazol-2-yl)-1-[3-(3-methoxybenzoyl)piperidin-1-yl]propan-1-one
• Synonyms: {1-[3-(1H-benzimidazol-2-yl)propanoyl]-3-piperidinyl}(3-methoxyphenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.824241
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.439732
• LogD (pH = 7.4): 2.6694252
• Log P: 2.6734269
• Molar Refractivity: 110.4263 cm^3
• Polarizability: 43.8629 Å^3
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.83
• LOG S: -4.57
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 5