1-{1-[1-(dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]ethyl}-4-methylpiperazine

• ChemBase ID: 313857
• Molecular Formular: C18H30N4O2
• Molecular Mass: 334.4564
• Monoisotopic Mass: 334.23687622
• SMILES: c1(C(=O)N2CCC(C(N3CCN(CC3)C)C)CC2)c(onc1C)C
• Canonical SMILES: CN1CCN(CC1)C(C1CCN(CC1)C(=O)c1c(C)noc1C)C
• InChI: InChI=1S/C18H30N4O2/c1-13-17(15(3)24-19-13)18(23)22-7-5-16(6-8-22)14(2)21-11-9-20(4)10-12-21/h14,16H,5-12H2,1-4H3
• InChIKey: NNBIAUXYBVRAQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[1-(dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]ethyl}-4-methylpiperazine
• IUPAC Traditional name: 1-{1-[1-(dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]ethyl}-4-methylpiperazine
• Synonyms: 1-(1-{1-[(3,5-dimethyl-4-isoxazolyl)carbonyl]-4-piperidinyl}ethyl)-4-methylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.6168225
• LogD (pH = 7.4): -1.2023921
• Log P: 0.7178166
• Molar Refractivity: 96.851 cm^3
• Polarizability: 36.378666 Å^3
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.5
• LOG S: -2.52
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 3