1-{1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}-2-(oxolan-2-yl)-5-(trifluoromethyl)-1H-1,3-benzodiazole

• ChemBase ID: 616158
• Molecular Formular: C25H25ClF3N3O3
• Molecular Mass: 507.9325096
• Monoisotopic Mass: 507.15365402
• SMILES: c1(nc2c(n1C1CCN(Cc3c(cc4c(c3)OCO4)Cl)CC1)ccc(C(F)(F)F)c2)C1OCCC1
• Canonical SMILES: Clc1cc2OCOc2cc1CN1CCC(CC1)n1c(nc2c1ccc(c2)C(F)(F)F)C1CCCO1
• InChI: InChI=1S/C25H25ClF3N3O3/c26-18-12-23-22(34-14-35-23)10-15(18)13-31-7-5-17(6-8-31)32-20-4-3-16(25(27,28)29)11-19(20)30-24(32)21-2-1-9-33-21/h3-4,10-12,17,21H,1-2,5-9,13-14H2
• InChIKey: AGKXJWZHQVNWDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}-2-(oxolan-2-yl)-5-(trifluoromethyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-{1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}-2-(oxolan-2-yl)-5-(trifluoromethyl)-1,3-benzodiazole
• Synonyms: 1-{1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-piperidinyl}-2-(tetrahydro-2-furanyl)-5-(trifluoromethyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.7889132
• LogD (pH = 7.4): 4.484522
• Log P: 4.906283
• Molar Refractivity: 124.6547 cm^3
• Polarizability: 48.703712 Å^3
• Polar Surface Area: 48.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.66
• LOG S: -5.74
• Polar Surface Area: 48.75 Å^2
• Rotatable Bonds: 4