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

• ChemBase ID: 645000
• Molecular Formular: C18H30N4O2
• Molecular Mass: 334.4564
• Monoisotopic Mass: 334.23687622
• SMILES: N1(CC(C(=O)NCc2nocc2)CCC1)C1CCN(CC1)C(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(C)C)NCc1nocc1
• InChI: InChI=1S/C18H30N4O2/c1-14(2)21-9-5-17(6-10-21)22-8-3-4-15(13-22)18(23)19-12-16-7-11-24-20-16/h7,11,14-15,17H,3-6,8-10,12-13H2,1-2H3,(H,19,23)
• InChIKey: ZLNSEJKBUNSALF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.735829
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.725739
• LogD (pH = 7.4): -2.23364
• Log P: 0.8066005
• Molar Refractivity: 95.0858 cm^3
• Polarizability: 36.739223 Å^3
• Polar Surface Area: 61.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.82
• LOG S: -1.42
• Polar Surface Area: 61.61 Å^2
• Rotatable Bonds: 4