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

• ChemBase ID: 601408
• Molecular Formular: C22H26N4O3
• Molecular Mass: 394.46684
• Monoisotopic Mass: 394.20049071
• SMILES: n1(cnc2c1cccc2)CC(=O)N1CC(Nc2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)NC1CCCN(C1)C(=O)Cn1cnc2c1cccc2
• InChI: InChI=1S/C22H26N4O3/c1-28-20-10-9-16(12-21(20)29-2)24-17-6-5-11-25(13-17)22(27)14-26-15-23-18-7-3-4-8-19(18)26/h3-4,7-10,12,15,17,24H,5-6,11,13-14H2,1-2H3
• InChIKey: SWCZJJXVSPBYMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-1-yl)-1-{3-[(3,4-dimethoxyphenyl)amino]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-(1,3-benzodiazol-1-yl)-1-{3-[(3,4-dimethoxyphenyl)amino]piperidin-1-yl}ethanone
• Synonyms: 1-(1H-benzimidazol-1-ylacetyl)-N-(3,4-dimethoxyphenyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5626279
• LogD (pH = 7.4): 2.0179188
• Log P: 2.026294
• Molar Refractivity: 111.9858 cm^3
• Polarizability: 43.783432 Å^3
• Polar Surface Area: 68.62 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: 3.01
• LOG S: -4.29
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 4