1-{1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}-2-(oxolan-2-yl)-1H-1,3-benzodiazole

• ChemBase ID: 735400
• Molecular Formular: C25H29N3O4
• Molecular Mass: 435.51546
• Monoisotopic Mass: 435.21580642
• SMILES: c1(nc2c(n1C1CCN(Cc3cc4c(c(c3)OC)OCO4)CC1)cccc2)C1OCCC1
• Canonical SMILES: COc1cc(CN2CCC(CC2)n2c(nc3c2cccc3)C2CCCO2)cc2c1OCO2
• InChI: InChI=1S/C25H29N3O4/c1-29-22-13-17(14-23-24(22)32-16-31-23)15-27-10-8-18(9-11-27)28-20-6-3-2-5-19(20)26-25(28)21-7-4-12-30-21/h2-3,5-6,13-14,18,21H,4,7-12,15-16H2,1H3
• InChIKey: ILUVAYKQMLLSNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}-2-(oxolan-2-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-{1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}-2-(oxolan-2-yl)-1,3-benzodiazole
• Synonyms: 1-{1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-piperidinyl}-2-(tetrahydro-2-furanyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.71202445
• LogD (pH = 7.4): 2.50766
• Log P: 3.2667184
• Molar Refractivity: 120.3394 cm^3
• Polarizability: 48.30968 Å^3
• Polar Surface Area: 57.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.91
• LOG S: -3.51
• Polar Surface Area: 57.98 Å^2
• Rotatable Bonds: 4