1-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]-2-(3-methoxyphenoxy)ethan-1-one

• ChemBase ID: 565203
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: n1c([nH]c2c1cccc2)CC1CN(C(=O)COc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)OCC(=O)N1CCCC(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H25N3O3/c1-27-17-7-4-8-18(13-17)28-15-22(26)25-11-5-6-16(14-25)12-21-23-19-9-2-3-10-20(19)24-21/h2-4,7-10,13,16H,5-6,11-12,14-15H2,1H3,(H,23,24)
• InChIKey: NJEHPKMXVWFPDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4867618
• LogD (pH = 7.4): 2.7178428
• Log P: 2.7218764
• Molar Refractivity: 106.3301 cm^3
• Polarizability: 42.64647 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 11.827966

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.92
• LOG S: -4.46
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 6