4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-(2,3-dihydro-1-benzofuran-2-carbonyl)piperidine

• ChemBase ID: 752436
• Molecular Formular: C22H27N3O2
• Molecular Mass: 365.46868
• Monoisotopic Mass: 365.21032712
• SMILES: n1(c(ncc1)C1CCN(C(=O)C2Oc3c(C2)cccc3)CC1)CC1CCC1
• Canonical SMILES: O=C(C1Cc2c(O1)cccc2)N1CCC(CC1)c1nccn1CC1CCC1
• InChI: InChI=1S/C22H27N3O2/c26-22(20-14-18-6-1-2-7-19(18)27-20)24-11-8-17(9-12-24)21-23-10-13-25(21)15-16-4-3-5-16/h1-2,6-7,10,13,16-17,20H,3-5,8-9,11-12,14-15H2
• InChIKey: JDDCVOVRDZCDOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-(2,3-dihydro-1-benzofuran-2-carbonyl)piperidine
• IUPAC Traditional name: 4-[1-(cyclobutylmethyl)imidazol-2-yl]-1-(2,3-dihydro-1-benzofuran-2-carbonyl)piperidine
• Synonyms: 4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-(2,3-dihydro-1-benzofuran-2-ylcarbonyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.694407
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.228579
• LogD (pH = 7.4): 2.8784134
• Log P: 2.908931
• Molar Refractivity: 103.9077 cm^3
• Polarizability: 40.29041 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.73
• LOG S: -4.2
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 4