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

• ChemBase ID: 376067
• Molecular Formular: C22H28N6O2
• Molecular Mass: 408.49672
• Monoisotopic Mass: 408.22737417
• SMILES: c1(nc2c(o1)cccc2)N1CCC(N2CCC(C(=O)NCc3ncc[nH]3)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)c1nc2c(o1)cccc2)NCc1ncc[nH]1
• InChI: InChI=1S/C22H28N6O2/c29-21(25-15-20-23-9-10-24-20)16-5-11-27(12-6-16)17-7-13-28(14-8-17)22-26-18-3-1-2-4-19(18)30-22/h1-4,9-10,16-17H,5-8,11-15H2,(H,23,24)(H,25,29)
• InChIKey: CNUVPQRKYDSQDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.556904
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.530251
• LogD (pH = 7.4): -0.33208963
• Log P: 1.307979
• Molar Refractivity: 114.0713 cm^3
• Polarizability: 44.74176 Å^3
• Polar Surface Area: 90.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.58
• LOG S: -4.14
• Polar Surface Area: 90.29 Å^2
• Rotatable Bonds: 5