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

• ChemBase ID: 733173
• Molecular Formular: C22H32N4O2
• Molecular Mass: 384.51508
• Monoisotopic Mass: 384.25252628
• SMILES: c1(nc2c(o1)cccc2)N1CCC(N2CC(C(=O)NC(C)(C)C)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)c1nc2c(o1)cccc2)NC(C)(C)C
• InChI: InChI=1S/C22H32N4O2/c1-22(2,3)24-20(27)16-7-6-12-26(15-16)17-10-13-25(14-11-17)21-23-18-8-4-5-9-19(18)28-21/h4-5,8-9,16-17H,6-7,10-15H2,1-3H3,(H,24,27)
• InChIKey: KRQSFKZNHVUKEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.422566
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.43378133
• LogD (pH = 7.4): 1.0792499
• Log P: 2.8386767
• Molar Refractivity: 110.8285 cm^3
• Polarizability: 43.86274 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: 3.12
• LOG S: -4.98
• Polar Surface Area: 61.61 Å^2
• Rotatable Bonds: 4