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

• ChemBase ID: 450871
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: c1(nc2c(o1)cccc2)N1CCC(N2CC(C(=O)NC(C)C)CCC2)CC1
• Canonical SMILES: CC(NC(=O)C1CCCN(C1)C1CCN(CC1)c1nc2c(o1)cccc2)C
• InChI: InChI=1S/C21H30N4O2/c1-15(2)22-20(26)16-6-5-11-25(14-16)17-9-12-24(13-10-17)21-23-18-7-3-4-8-19(18)27-21/h3-4,7-8,15-17H,5-6,9-14H2,1-2H3,(H,22,26)
• InChIKey: YALMFIJIRBYDCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.468455
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7373722
• LogD (pH = 7.4): 0.7422358
• Log P: 2.5581
• Molar Refractivity: 106.1903 cm^3
• Polarizability: 42.019466 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: 2.73
• LOG S: -4.25
• Polar Surface Area: 61.61 Å^2
• Rotatable Bonds: 3