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

• ChemBase ID: 383660
• Molecular Formular: C24H27N3O2
• Molecular Mass: 389.49008
• Monoisotopic Mass: 389.21032712
• SMILES: N1(C(=O)c2cc3oc(nc3cc2)C2CCCCC2)C(c2ncccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1ccccn1)c1ccc2c(c1)oc(n2)C1CCCCC1
• InChI: InChI=1S/C24H27N3O2/c28-24(27-15-7-5-11-21(27)19-10-4-6-14-25-19)18-12-13-20-22(16-18)29-23(26-20)17-8-2-1-3-9-17/h4,6,10,12-14,16-17,21H,1-3,5,7-9,11,15H2
• InChIKey: PVIRKGBGSYKCAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.490753
• LogD (pH = 7.4): 4.504837
• Log P: 4.5050197
• Molar Refractivity: 111.0586 cm^3
• Polarizability: 44.078045 Å^3
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.44
• LOG S: -5.71
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 3