3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-methyl-1-[2-(piperidin-1-ylmethyl)phenyl]urea

• ChemBase ID: 827909
• Molecular Formular: C19H27N5O2
• Molecular Mass: 357.44998
• Monoisotopic Mass: 357.21647513
• SMILES: C(=O)(Nc1c(CN2CCCCC2)cccc1)N(Cc1nnc(o1)CC)C
• Canonical SMILES: CCc1nnc(o1)CN(C(=O)Nc1ccccc1CN1CCCCC1)C
• InChI: InChI=1S/C19H27N5O2/c1-3-17-21-22-18(26-17)14-23(2)19(25)20-16-10-6-5-9-15(16)13-24-11-7-4-8-12-24/h5-6,9-10H,3-4,7-8,11-14H2,1-2H3,(H,20,25)
• InChIKey: YNEMIGSYHASXOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-methyl-1-[2-(piperidin-1-ylmethyl)phenyl]urea
• IUPAC Traditional name: 3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-methyl-1-[2-(piperidin-1-ylmethyl)phenyl]urea
• Synonyms: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-methyl-N'-[2-(piperidin-1-ylmethyl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.931994
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0783933
• LogD (pH = 7.4): 0.6858588
• Log P: 1.7192055
• Molar Refractivity: 104.0086 cm^3
• Polarizability: 38.342537 Å^3
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.74
• LOG S: -3.29
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 6