1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-ethylpiperidine-3-carboxamide

• ChemBase ID: 493183
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: c1(nc2c(o1)cccc2)N1CCC(N2CC(C(=O)NCC)CCC2)CC1
• Canonical SMILES: CCNC(=O)C1CCCN(C1)C1CCN(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C20H28N4O2/c1-2-21-19(25)15-6-5-11-24(14-15)16-9-12-23(13-10-16)20-22-17-7-3-4-8-18(17)26-20/h3-4,7-8,15-16H,2,5-6,9-14H2,1H3,(H,21,25)
• InChIKey: UPKBCDJMLMFYEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.519578
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1775405
• LogD (pH = 7.4): 0.26247576
• Log P: 2.1415248
• Molar Refractivity: 101.7715 cm^3
• Polarizability: 40.17651 Å^3
• Polar Surface Area: 61.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.42
• LOG S: -3.93
• Polar Surface Area: 61.61 Å^2
• Rotatable Bonds: 3