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

• ChemBase ID: 854591
• Molecular Formular: C25H29N3O3
• Molecular Mass: 419.51606
• Monoisotopic Mass: 419.2208918
• SMILES: c1(nc2c(n1C1CCN(C(=O)Cc3cc(OC)ccc3)CC1)cccc2)C1OCCC1
• Canonical SMILES: COc1cccc(c1)CC(=O)N1CCC(CC1)n1c(nc2c1cccc2)C1CCCO1
• InChI: InChI=1S/C25H29N3O3/c1-30-20-7-4-6-18(16-20)17-24(29)27-13-11-19(12-14-27)28-22-9-3-2-8-21(22)26-25(28)23-10-5-15-31-23/h2-4,6-9,16,19,23H,5,10-15,17H2,1H3
• InChIKey: DHSJIZTYZAVKQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.940584
• LogD (pH = 7.4): 2.9797215
• Log P: 2.980246
• Molar Refractivity: 118.953 cm^3
• Polarizability: 47.455696 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.86
• LOG S: -4.87
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 4