2-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-1,3-benzoxazole

• ChemBase ID: 321344
• Molecular Formular: C21H21N5O
• Molecular Mass: 359.42434
• Monoisotopic Mass: 359.17461032
• SMILES: c1(nc2c(o1)cccc2)N1CCC(c2n(ccn2)Cc2ccncc2)CC1
• Canonical SMILES: n1ccc(cc1)Cn1ccnc1C1CCN(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C21H21N5O/c1-2-4-19-18(3-1)24-21(27-19)25-12-7-17(8-13-25)20-23-11-14-26(20)15-16-5-9-22-10-6-16/h1-6,9-11,14,17H,7-8,12-13,15H2
• InChIKey: HMQRHAVCHLLUSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-1,3-benzoxazole
• IUPAC Traditional name: 2-{4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}-1,3-benzoxazole
• Synonyms: 2-{4-[1-(4-pyridinylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9009149
• LogD (pH = 7.4): 2.9835885
• Log P: 3.1169329
• Molar Refractivity: 103.1691 cm^3
• Polarizability: 40.22655 Å^3
• Polar Surface Area: 59.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.53
• LOG S: -2.68
• Polar Surface Area: 59.98 Å^2
• Rotatable Bonds: 4