2-(phenoxymethyl)-1-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-1H-1,3-benzodiazole

• ChemBase ID: 690294
• Molecular Formular: C24H25N3OS
• Molecular Mass: 403.5398
• Monoisotopic Mass: 403.17183344
• SMILES: c1(n(c2c(n1)cccc2)C1CCN(Cc2sccc2)CC1)COc1ccccc1
• Canonical SMILES: c1ccc(cc1)OCc1nc2c(n1C1CCN(CC1)Cc1cccs1)cccc2
• InChI: InChI=1S/C24H25N3OS/c1-2-7-20(8-3-1)28-18-24-25-22-10-4-5-11-23(22)27(24)19-12-14-26(15-13-19)17-21-9-6-16-29-21/h1-11,16,19H,12-15,17-18H2
• InChIKey: TVLPWDMFJYYKIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(phenoxymethyl)-1-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(phenoxymethyl)-1-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-1,3-benzodiazole
• Synonyms: 2-(phenoxymethyl)-1-[1-(2-thienylmethyl)-4-piperidinyl]-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5850742
• LogD (pH = 7.4): 3.2298665
• Log P: 4.787309
• Molar Refractivity: 117.2216 cm^3
• Polarizability: 46.798 Å^3
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.76
• LOG S: -5.43
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 6