6-[3-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-2-cyclohexyl-1,3-benzoxazole

• ChemBase ID: 560677
• Molecular Formular: C26H27N3O3
• Molecular Mass: 429.51088
• Monoisotopic Mass: 429.20524174
• SMILES: c1(nc2c(o1)cccc2)C1CN(C(=O)c2cc3oc(nc3cc2)C2CCCCC2)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)oc(n2)C1CCCCC1)N1CCCC(C1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C26H27N3O3/c30-26(18-12-13-21-23(15-18)32-24(28-21)17-7-2-1-3-8-17)29-14-6-9-19(16-29)25-27-20-10-4-5-11-22(20)31-25/h4-5,10-13,15,17,19H,1-3,6-9,14,16H2
• InChIKey: WNWSDSDBXZZIMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-2-cyclohexyl-1,3-benzoxazole
• IUPAC Traditional name: 6-[3-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-2-cyclohexyl-1,3-benzoxazole
• Synonyms: 6-{[3-(1,3-benzoxazol-2-yl)-1-piperidinyl]carbonyl}-2-cyclohexyl-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.749715
• LogD (pH = 7.4): 4.7497187
• Log P: 4.7497187
• Molar Refractivity: 119.9858 cm^3
• Polarizability: 48.478523 Å^3
• Polar Surface Area: 72.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.36
• LOG S: -6.91
• Polar Surface Area: 72.37 Å^2
• Rotatable Bonds: 3