N-methyl-N-(1,2-oxazol-3-ylmethyl)-1-[3-(1,3-thiazol-4-yl)phenyl]piperidin-4-amine

• ChemBase ID: 538349
• Molecular Formular: C19H22N4OS
• Molecular Mass: 354.46918
• Monoisotopic Mass: 354.15143234
• SMILES: N1(c2cc(c3ncsc3)ccc2)CCC(N(Cc2nocc2)C)CC1
• Canonical SMILES: CN(C1CCN(CC1)c1cccc(c1)c1cscn1)Cc1nocc1
• InChI: InChI=1S/C19H22N4OS/c1-22(12-16-7-10-24-21-16)17-5-8-23(9-6-17)18-4-2-3-15(11-18)19-13-25-14-20-19/h2-4,7,10-11,13-14,17H,5-6,8-9,12H2,1H3
• InChIKey: XDGBJHCFMQKYTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-(1,2-oxazol-3-ylmethyl)-1-[3-(1,3-thiazol-4-yl)phenyl]piperidin-4-amine
• IUPAC Traditional name: N-methyl-N-(1,2-oxazol-3-ylmethyl)-1-[3-(1,3-thiazol-4-yl)phenyl]piperidin-4-amine
• Synonyms: N-(isoxazol-3-ylmethyl)-N-methyl-1-[3-(1,3-thiazol-4-yl)phenyl]piperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8633163
• LogD (pH = 7.4): 2.5487885
• Log P: 2.9704547
• Molar Refractivity: 101.4427 cm^3
• Polarizability: 39.44941 Å^3
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.69
• LOG S: -3.08
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 6