1-[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]-2-[1-(propan-2-yl)piperidin-4-yl]ethan-1-one

• ChemBase ID: 614244
• Molecular Formular: C19H31N3O2
• Molecular Mass: 333.46834
• Monoisotopic Mass: 333.24162725
• SMILES: c1(noc(c1)C)C1N(C(=O)CC2CCN(CC2)C(C)C)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1noc(c1)C)CC1CCN(CC1)C(C)C
• InChI: InChI=1S/C19H31N3O2/c1-14(2)21-10-7-16(8-11-21)13-19(23)22-9-5-4-6-18(22)17-12-15(3)24-20-17/h12,14,16,18H,4-11,13H2,1-3H3
• InChIKey: XPTQDSIDIUPFGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]-2-[1-(propan-2-yl)piperidin-4-yl]ethan-1-one
• IUPAC Traditional name: 2-(1-isopropylpiperidin-4-yl)-1-[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]ethanone
• Synonyms: 1-[(1-isopropyl-4-piperidinyl)acetyl]-2-(5-methyl-3-isoxazolyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.0366515
• LogD (pH = 7.4): 0.37347114
• Log P: 2.2980483
• Molar Refractivity: 96.2975 cm^3
• Polarizability: 36.973427 Å^3
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.37
• LOG S: -3.66
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 4