1-(3-{[2-(dimethylamino)ethyl](methyl)amino}piperidin-1-yl)-3-(3-hydroxy-1,2-oxazol-5-yl)propan-1-one

• ChemBase ID: 324023
• Molecular Formular: C16H28N4O3
• Molecular Mass: 324.41852
• Monoisotopic Mass: 324.21614078
• SMILES: N1(C(=O)CCc2cc(no2)O)CC(N(CCN(C)C)C)CCC1
• Canonical SMILES: CN(CCN(C1CCCN(C1)C(=O)CCc1onc(c1)O)C)C
• InChI: InChI=1S/C16H28N4O3/c1-18(2)9-10-19(3)13-5-4-8-20(12-13)16(22)7-6-14-11-15(21)17-23-14/h11,13H,4-10,12H2,1-3H3,(H,17,21)
• InChIKey: MZVSSWUTCFPGOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{[2-(dimethylamino)ethyl](methyl)amino}piperidin-1-yl)-3-(3-hydroxy-1,2-oxazol-5-yl)propan-1-one
• IUPAC Traditional name: 1-(3-{[2-(dimethylamino)ethyl](methyl)amino}piperidin-1-yl)-3-(3-hydroxy-1,2-oxazol-5-yl)propan-1-one
• Synonyms: 5-(3-{3-[[2-(dimethylamino)ethyl](methyl)amino]-1-piperidinyl}-3-oxopropyl)-3-isoxazolol

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.208619
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3480421
• LogD (pH = 7.4): -0.57205
• Log P: -0.57073766
• Molar Refractivity: 90.5995 cm^3
• Polarizability: 34.412262 Å^3
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.39
• LOG S: -1.9
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 7