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

• ChemBase ID: 561273
• Molecular Formular: C22H27N5O3
• Molecular Mass: 409.48148
• Monoisotopic Mass: 409.21138975
• SMILES: c1(nc2c(o1)cccc2)N1CCC(N2CC(C(=O)NCc3nocc3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)c1nc2c(o1)cccc2)NCc1nocc1
• InChI: InChI=1S/C22H27N5O3/c28-21(23-14-17-9-13-29-25-17)16-4-3-10-27(15-16)18-7-11-26(12-8-18)22-24-19-5-1-2-6-20(19)30-22/h1-2,5-6,9,13,16,18H,3-4,7-8,10-12,14-15H2,(H,23,28)
• InChIKey: FWQZRJQEISYZRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.411972
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3258833
• LogD (pH = 7.4): 0.17514198
• Log P: 1.9552073
• Molar Refractivity: 112.5553 cm^3
• Polarizability: 43.91491 Å^3
• Polar Surface Area: 87.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.62
• LOG S: -3.57
• Polar Surface Area: 87.64 Å^2
• Rotatable Bonds: 5