2-{4-[3-(1,2,3,6-tetrahydropyridine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}-1,3-benzoxazole

• ChemBase ID: 562669
• Molecular Formular: C23H30N4O2
• Molecular Mass: 394.5099
• Monoisotopic Mass: 394.23687622
• SMILES: c1(nc2c(o1)cccc2)N1CCC(N2CC(C(=O)N3CC=CCC3)CCC2)CC1
• Canonical SMILES: O=C(N1CCC=CC1)C1CCCN(C1)C1CCN(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C23H30N4O2/c28-22(25-12-4-1-5-13-25)18-7-6-14-27(17-18)19-10-15-26(16-11-19)23-24-20-8-2-3-9-21(20)29-23/h1-4,8-9,18-19H,5-7,10-17H2
• InChIKey: GYYUWMXUANGFHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[3-(1,2,3,6-tetrahydropyridine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}-1,3-benzoxazole
• IUPAC Traditional name: 2-{4-[3-(3,6-dihydro-2H-pyridine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}-1,3-benzoxazole
• Synonyms: 1'-(1,3-benzoxazol-2-yl)-3-(3,6-dihydropyridin-1(2H)-ylcarbonyl)-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.6720645
• LogD (pH = 7.4): 0.7573455
• Log P: 2.652745
• Molar Refractivity: 115.0242 cm^3
• Polarizability: 44.73486 Å^3
• Polar Surface Area: 52.82 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: 3.52
• LOG S: -5.08
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 3