3-(2H-1,3-benzodioxol-5-yl)-1-{4-[2-(methoxymethyl)-5-(trifluoromethyl)-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}propan-1-one

• ChemBase ID: 491927
• Molecular Formular: C25H26F3N3O4
• Molecular Mass: 489.4868496
• Monoisotopic Mass: 489.18754099
• SMILES: c1(nc2c(n1C1CCN(C(=O)CCc3cc4c(OCO4)cc3)CC1)ccc(C(F)(F)F)c2)COC
• Canonical SMILES: COCc1nc2c(n1C1CCN(CC1)C(=O)CCc1ccc3c(c1)OCO3)ccc(c2)C(F)(F)F
• InChI: InChI=1S/C25H26F3N3O4/c1-33-14-23-29-19-13-17(25(26,27)28)4-5-20(19)31(23)18-8-10-30(11-9-18)24(32)7-3-16-2-6-21-22(12-16)35-15-34-21/h2,4-6,12-13,18H,3,7-11,14-15H2,1H3
• InChIKey: ZFTAWXUFWLSRMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-1-{4-[2-(methoxymethyl)-5-(trifluoromethyl)-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}propan-1-one
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-1-{4-[2-(methoxymethyl)-5-(trifluoromethyl)-1,3-benzodiazol-1-yl]piperidin-1-yl}propan-1-one
• Synonyms: 1-{1-[3-(1,3-benzodioxol-5-yl)propanoyl]-4-piperidinyl}-2-(methoxymethyl)-5-(trifluoromethyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.4364223
• LogD (pH = 7.4): 3.4654305
• Log P: 3.465814
• Molar Refractivity: 121.5451 cm^3
• Polarizability: 47.3213 Å^3
• Polar Surface Area: 65.82 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.61
• LOG S: -5.44
• Polar Surface Area: 65.82 Å^2
• Rotatable Bonds: 5