1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-[2-(1H-pyrazol-1-yl)ethyl]piperidine-4-carboxamide

• ChemBase ID: 622598
• Molecular Formular: C23H30N6O2
• Molecular Mass: 422.5233
• Monoisotopic Mass: 422.24302423
• SMILES: c1(nc2c(o1)cccc2)N1CCC(N2CCC(C(=O)NCCn3nccc3)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)c1nc2c(o1)cccc2)NCCn1cccn1
• InChI: InChI=1S/C23H30N6O2/c30-22(24-11-17-29-12-3-10-25-29)18-6-13-27(14-7-18)19-8-15-28(16-9-19)23-26-20-4-1-2-5-21(20)31-23/h1-5,10,12,18-19H,6-9,11,13-17H2,(H,24,30)
• InChIKey: HNFDMACFADEQCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-[2-(1H-pyrazol-1-yl)ethyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-[2-(pyrazol-1-yl)ethyl]piperidine-4-carboxamide
• Synonyms: 1'-(1,3-benzoxazol-2-yl)-N-[2-(1H-pyrazol-1-yl)ethyl]-1,4'-bipiperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Log P: 1.8583905
• Molar Refractivity: 130.1693 cm^3
• Polarizability: 46.578255 Å^3
• Polar Surface Area: 79.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.456686
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3465451
• LogD (pH = 7.4): 0.24335715

供应商提供(Chembridge)

• Log P: 1.29
• LOG S: -4.73
• Polar Surface Area: 79.43 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 1