4-{1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidine-4-carbonyl}piperazin-2-one

• ChemBase ID: 779230
• Molecular Formular: C22H29N5O3
• Molecular Mass: 411.49736
• Monoisotopic Mass: 411.22703981
• SMILES: c1(nc2c(o1)cccc2)N1CCC(N2CCC(C(=O)N3CC(=O)NCC3)CC2)CC1
• Canonical SMILES: O=C1NCCN(C1)C(=O)C1CCN(CC1)C1CCN(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C22H29N5O3/c28-20-15-27(14-9-23-20)21(29)16-5-10-25(11-6-16)17-7-12-26(13-8-17)22-24-18-3-1-2-4-19(18)30-22/h1-4,16-17H,5-15H2,(H,23,28)
• InChIKey: FAUUCLXODHAVSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidine-4-carbonyl}piperazin-2-one
• IUPAC Traditional name: 4-{1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidine-4-carbonyl}piperazin-2-one
• Synonyms: 4-{[1'-(1,3-benzoxazol-2-yl)-1,4'-bipiperidin-4-yl]carbonyl}-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.088426
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.5960276
• LogD (pH = 7.4): -0.97728896
• Log P: 0.5756774
• Molar Refractivity: 112.9081 cm^3
• Polarizability: 44.34571 Å^3
• Polar Surface Area: 81.92 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: 0.91
• LOG S: -1.77
• Polar Surface Area: 81.92 Å^2
• Rotatable Bonds: 3