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

• ChemBase ID: 510704
• Molecular Formular: C22H32N4O2
• Molecular Mass: 384.51508
• Monoisotopic Mass: 384.25252628
• SMILES: c1(nc2c(o1)cccc2)N1CCC(N2CC(C(=O)NCCCC)CCC2)CC1
• Canonical SMILES: CCCCNC(=O)C1CCCN(C1)C1CCN(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C22H32N4O2/c1-2-3-12-23-21(27)17-7-6-13-26(16-17)18-10-14-25(15-11-18)22-24-19-8-4-5-9-20(19)28-22/h4-5,8-9,17-18H,2-3,6-7,10-16H2,1H3,(H,23,27)
• InChIKey: XSPFTUVVMNEGJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.622396
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.21044944
• LogD (pH = 7.4): 1.2295669
• Log P: 3.1086159
• Molar Refractivity: 110.8965 cm^3
• Polarizability: 43.86274 Å^3
• Polar Surface Area: 61.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.47
• LOG S: -4.74
• Polar Surface Area: 61.61 Å^2
• Rotatable Bonds: 4