2-methoxy-1-{4-[2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carbonyl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 554386
• Molecular Formular: C18H27N3O4
• Molecular Mass: 349.42468
• Monoisotopic Mass: 349.20015636
• SMILES: N1(C(=O)C2CCN(C(=O)COC)CC2)C(c2noc(c2)C)CCCC1
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)N1CCCCC1c1noc(c1)C
• InChI: InChI=1S/C18H27N3O4/c1-13-11-15(19-25-13)16-5-3-4-8-21(16)18(23)14-6-9-20(10-7-14)17(22)12-24-2/h11,14,16H,3-10,12H2,1-2H3
• InChIKey: JCBMBTSANTYSNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-1-{4-[2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carbonyl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-methoxy-1-{4-[2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carbonyl]piperidin-1-yl}ethanone
• Synonyms: 1-{[1-(methoxyacetyl)-4-piperidinyl]carbonyl}-2-(5-methyl-3-isoxazolyl)piperidine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 19.836779
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.3888345
• LogD (pH = 7.4): 0.38883653
• Log P: 0.38883656
• Molar Refractivity: 93.2796 cm^3
• Polarizability: 35.57559 Å^3
• Polar Surface Area: 75.88 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 0
• Log P: 0.46
• LOG S: -2.14
• Polar Surface Area: 75.88 Å^2