N-[1-(cyclohexylmethyl)piperidin-3-yl]-3-ethyl-1,2-oxazole-5-carboxamide

• ChemBase ID: 534529
• Molecular Formular: C18H29N3O2
• Molecular Mass: 319.44176
• Monoisotopic Mass: 319.22597718
• SMILES: c1(C(=O)NC2CN(CC3CCCCC3)CCC2)onc(c1)CC
• Canonical SMILES: CCc1noc(c1)C(=O)NC1CCCN(C1)CC1CCCCC1
• InChI: InChI=1S/C18H29N3O2/c1-2-15-11-17(23-20-15)18(22)19-16-9-6-10-21(13-16)12-14-7-4-3-5-8-14/h11,14,16H,2-10,12-13H2,1H3,(H,19,22)
• InChIKey: NJLAHUIVTGAGGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(cyclohexylmethyl)piperidin-3-yl]-3-ethyl-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: N-[1-(cyclohexylmethyl)piperidin-3-yl]-3-ethyl-1,2-oxazole-5-carboxamide
• Synonyms: N-[1-(cyclohexylmethyl)-3-piperidinyl]-3-ethyl-5-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.582847
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.29614606
• LogD (pH = 7.4): 1.394055
• Log P: 2.762507
• Molar Refractivity: 91.5463 cm^3
• Polarizability: 34.929413 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.94
• LOG S: -4.02
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 4