1-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-(2,4-dimethoxyphenyl)ethan-1-one

• ChemBase ID: 439418
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(C(=O)Cc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1ccc(c(c1)OC)CC(=O)N1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H25N3O3/c1-27-17-10-9-15(20(13-17)28-2)12-21(26)25-11-5-6-16(14-25)22-23-18-7-3-4-8-19(18)24-22/h3-4,7-10,13,16H,5-6,11-12,14H2,1-2H3,(H,23,24)
• InChIKey: CPKFBHJDKOJLQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-(2,4-dimethoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-(2,4-dimethoxyphenyl)ethanone
• Synonyms: 2-{1-[(2,4-dimethoxyphenyl)acetyl]-3-piperidinyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.7275305
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.572414
• LogD (pH = 7.4): 2.7677467
• Log P: 2.7709937
• Molar Refractivity: 106.901 cm^3
• Polarizability: 42.64297 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.99
• LOG S: -4.52
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 5