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

• ChemBase ID: 845773
• Molecular Formular: C23H25N3O3
• Molecular Mass: 391.4629
• Monoisotopic Mass: 391.18959168
• SMILES: n1cn(c2c1cccc2)CCC(=O)N1CC(C(=O)c2c(OC)cccc2)CCC1
• Canonical SMILES: COc1ccccc1C(=O)C1CCCN(C1)C(=O)CCn1cnc2c1cccc2
• InChI: InChI=1S/C23H25N3O3/c1-29-21-11-5-2-8-18(21)23(28)17-7-6-13-25(15-17)22(27)12-14-26-16-24-19-9-3-4-10-20(19)26/h2-5,8-11,16-17H,6-7,12-15H2,1H3
• InChIKey: BKKBOXMURRHPSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.9254055
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3600411
• LogD (pH = 7.4): 2.6578603
• Log P: 2.6641715
• Molar Refractivity: 110.773 cm^3
• Polarizability: 43.865135 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.5
• LOG S: -3.87
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 5