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

• ChemBase ID: 403713
• Molecular Formular: C26H31N3O3
• Molecular Mass: 433.54264
• Monoisotopic Mass: 433.23654187
• SMILES: c1(nc2c(n1C1CCN(C(=O)CCc3ccc(cc3)OC)CC1)cccc2)C1OCCC1
• Canonical SMILES: COc1ccc(cc1)CCC(=O)N1CCC(CC1)n1c(nc2c1cccc2)C1CCCO1
• InChI: InChI=1S/C26H31N3O3/c1-31-21-11-8-19(9-12-21)10-13-25(30)28-16-14-20(15-17-28)29-23-6-3-2-5-22(23)27-26(29)24-7-4-18-32-24/h2-3,5-6,8-9,11-12,20,24H,4,7,10,13-18H2,1H3
• InChIKey: MQAZMVBBDNYDRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3851526
• LogD (pH = 7.4): 3.4242902
• Log P: 3.4248147
• Molar Refractivity: 123.554 cm^3
• Polarizability: 49.300774 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.19
• LOG S: -5.24
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 5