1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-2-(oxolan-2-yl)-1H-1,3-benzodiazole

• ChemBase ID: 376775
• Molecular Formular: C25H29N3O3
• Molecular Mass: 419.51606
• Monoisotopic Mass: 419.2208918
• SMILES: c1(nc2c(n1C1CCN(Cc3cc4c(OCCO4)cc3)CC1)cccc2)C1OCCC1
• Canonical SMILES: C1COC(C1)c1nc2c(n1C1CCN(CC1)Cc1ccc3c(c1)OCCO3)cccc2
• InChI: InChI=1S/C25H29N3O3/c1-2-5-21-20(4-1)26-25(23-6-3-13-29-23)28(21)19-9-11-27(12-10-19)17-18-7-8-22-24(16-18)31-15-14-30-22/h1-2,4-5,7-8,16,19,23H,3,6,9-15,17H2
• InChIKey: XEBSDNYAZSSWPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-2-(oxolan-2-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-2-(oxolan-2-yl)-1,3-benzodiazole
• Synonyms: 1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-piperidinyl]-2-(tetrahydro-2-furanyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.5190327
• LogD (pH = 7.4): 2.3115146
• Log P: 3.3142889
• Molar Refractivity: 119.0667 cm^3
• Polarizability: 47.643494 Å^3
• Polar Surface Area: 48.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.29
• LOG S: -4.31
• Polar Surface Area: 48.75 Å^2
• Rotatable Bonds: 4