2-{4-[3-(piperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}-1,3-benzoxazole

• ChemBase ID: 572836
• Molecular Formular: C22H31N5O2
• Molecular Mass: 397.51384
• Monoisotopic Mass: 397.24777526
• SMILES: c1(nc2c(o1)cccc2)N1CCC(N2CC(C(=O)N3CCNCC3)CCC2)CC1
• Canonical SMILES: O=C(N1CCNCC1)C1CCCN(C1)C1CCN(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C22H31N5O2/c28-21(25-14-9-23-10-15-25)17-4-3-11-27(16-17)18-7-12-26(13-8-18)22-24-19-5-1-2-6-20(19)29-22/h1-2,5-6,17-18,23H,3-4,7-16H2
• InChIKey: RRZGFTSEKXWXCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[3-(piperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}-1,3-benzoxazole
• IUPAC Traditional name: 2-{4-[3-(piperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}-1,3-benzoxazole
• Synonyms: 1'-(1,3-benzoxazol-2-yl)-3-(piperazin-1-ylcarbonyl)-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.117449
• LogD (pH = 7.4): -0.95617974
• Log P: 1.4724647
• Molar Refractivity: 112.675 cm^3
• Polarizability: 44.65782 Å^3
• Polar Surface Area: 64.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.24
• LOG S: -4.01
• Polar Surface Area: 64.85 Å^2
• Rotatable Bonds: 3