3-(1,2-oxazinan-2-yl)-1-{4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl}propan-1-one

• ChemBase ID: 500131
• Molecular Formular: C18H30N4O2
• Molecular Mass: 334.4564
• Monoisotopic Mass: 334.23687622
• SMILES: n1[nH]c(cc1C(C)C)C1CCN(C(=O)CCN2OCCCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1[nH]nc(c1)C(C)C)CCN1CCCCO1
• InChI: InChI=1S/C18H30N4O2/c1-14(2)16-13-17(20-19-16)15-5-9-21(10-6-15)18(23)7-11-22-8-3-4-12-24-22/h13-15H,3-12H2,1-2H3,(H,19,20)
• InChIKey: UXRHYTYYGPJQDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,2-oxazinan-2-yl)-1-{4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl}propan-1-one
• IUPAC Traditional name: 1-[4-(5-isopropyl-2H-pyrazol-3-yl)piperidin-1-yl]-3-(1,2-oxazinan-2-yl)propan-1-one
• Synonyms: 2-{3-[4-(3-isopropyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-oxopropyl}-1,2-oxazinane

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.736057
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3553339
• LogD (pH = 7.4): 1.3567325
• Log P: 1.3567504
• Molar Refractivity: 95.1013 cm^3
• Polarizability: 36.65227 Å^3
• Polar Surface Area: 61.46 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: 1.74
• LOG S: -3.12
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 5