2-(4-methoxyphenoxy)-1-{4-[2-(oxolan-2-yl)-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 398572
• Molecular Formular: C25H29N3O4
• Molecular Mass: 435.51546
• Monoisotopic Mass: 435.21580642
• SMILES: c1(nc2c(n1C1CCN(C(=O)COc3ccc(cc3)OC)CC1)cccc2)C1OCCC1
• Canonical SMILES: COc1ccc(cc1)OCC(=O)N1CCC(CC1)n1c(nc2c1cccc2)C1CCCO1
• InChI: InChI=1S/C25H29N3O4/c1-30-19-8-10-20(11-9-19)32-17-24(29)27-14-12-18(13-15-27)28-22-6-3-2-5-21(22)26-25(28)23-7-4-16-31-23/h2-3,5-6,8-11,18,23H,4,7,12-17H2,1H3
• InChIKey: KRYTYFNFJZBRFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenoxy)-1-{4-[2-(oxolan-2-yl)-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-(4-methoxyphenoxy)-1-{4-[2-(oxolan-2-yl)-1,3-benzodiazol-1-yl]piperidin-1-yl}ethanone
• Synonyms: 1-{1-[(4-methoxyphenoxy)acetyl]-4-piperidinyl}-2-(tetrahydro-2-furanyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.58545
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.6231477
• LogD (pH = 7.4): 2.6622853
• Log P: 2.6628098
• Molar Refractivity: 120.1932 cm^3
• Polarizability: 48.126923 Å^3
• Polar Surface Area: 65.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.45
• LOG S: -4.13
• Polar Surface Area: 65.82 Å^2
• Rotatable Bonds: 5