2-{[3-(2,4-dimethoxybenzoyl)piperidin-1-yl]methyl}-1H-1,3-benzodiazole

• ChemBase ID: 732296
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: n1c([nH]c2c1cccc2)CN1CC(C(=O)c2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1ccc(c(c1)OC)C(=O)C1CCCN(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H25N3O3/c1-27-16-9-10-17(20(12-16)28-2)22(26)15-6-5-11-25(13-15)14-21-23-18-7-3-4-8-19(18)24-21/h3-4,7-10,12,15H,5-6,11,13-14H2,1-2H3,(H,23,24)
• InChIKey: WFYLJSKSHNFTRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(2,4-dimethoxybenzoyl)piperidin-1-yl]methyl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{[3-(2,4-dimethoxybenzoyl)piperidin-1-yl]methyl}-1H-1,3-benzodiazole
• Synonyms: [1-(1H-benzimidazol-2-ylmethyl)-3-piperidinyl](2,4-dimethoxyphenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.480418
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8930192
• LogD (pH = 7.4): 2.8889146
• Log P: 2.9419818
• Molar Refractivity: 107.8096 cm^3
• Polarizability: 43.02116 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.8
• LOG S: -3.32
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 4