N-[2-(dimethylamino)ethyl]-N-methyl-1-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]piperidin-3-amine

• ChemBase ID: 847031
• Molecular Formular: C18H32N4O2
• Molecular Mass: 336.47228
• Monoisotopic Mass: 336.25252628
• SMILES: c1(C(=O)N2CC(N(CCN(C)C)C)CCC2)noc(c1)CC(C)C
• Canonical SMILES: CC(Cc1onc(c1)C(=O)N1CCCC(C1)N(CCN(C)C)C)C
• InChI: InChI=1S/C18H32N4O2/c1-14(2)11-16-12-17(19-24-16)18(23)22-8-6-7-15(13-22)21(5)10-9-20(3)4/h12,14-15H,6-11,13H2,1-5H3
• InChIKey: KZKHOYBNNGXTPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-N-methyl-1-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]piperidin-3-amine
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-N-methyl-1-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]piperidin-3-amine
• Synonyms: N-{1-[(5-isobutyl-3-isoxazolyl)carbonyl]-3-piperidinyl}-N,N',N'-trimethyl-1,2-ethanediamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.558639
• LogD (pH = 7.4): 0.07046084
• Log P: 1.9781591
• Molar Refractivity: 98.0725 cm^3
• Polarizability: 37.184624 Å^3
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.62
• LOG S: -2.18
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 7