3-[2-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-oxoethyl]-1,3-oxazolidin-2-one

• ChemBase ID: 676034
• Molecular Formular: C18H29N5O3
• Molecular Mass: 363.45456
• Monoisotopic Mass: 363.22703981
• SMILES: c1(n(ccn1)CCCN(C)C)C1CCN(C(=O)CN2C(=O)OCC2)CC1
• Canonical SMILES: CN(CCCn1ccnc1C1CCN(CC1)C(=O)CN1CCOC1=O)C
• InChI: InChI=1S/C18H29N5O3/c1-20(2)7-3-8-22-11-6-19-17(22)15-4-9-21(10-5-15)16(24)14-23-12-13-26-18(23)25/h6,11,15H,3-5,7-10,12-14H2,1-2H3
• InChIKey: YDNMUMWCSSYMCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-oxoethyl]-1,3-oxazolidin-2-one
• IUPAC Traditional name: 3-[2-(4-{1-[3-(dimethylamino)propyl]imidazol-2-yl}piperidin-1-yl)-2-oxoethyl]-1,3-oxazolidin-2-one
• Synonyms: 3-[2-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}-1-piperidinyl)-2-oxoethyl]-1,3-oxazolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.388184
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -4.5371804
• LogD (pH = 7.4): -2.7117891
• Log P: -0.44019997
• Molar Refractivity: 98.587 cm^3
• Polarizability: 37.904774 Å^3
• Polar Surface Area: 70.91 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: -0.05
• LOG S: -3.12
• Polar Surface Area: 70.91 Å^2
• Rotatable Bonds: 7