1-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}-3-[(2-propyl-1,3-thiazol-4-yl)methyl]urea

• ChemBase ID: 851824
• Molecular Formular: C20H28N4O2S
• Molecular Mass: 388.52692
• Monoisotopic Mass: 388.19329716
• SMILES: n1c(csc1CCC)CNC(=O)Nc1ccc(OC2CCN(CC2)C)cc1
• Canonical SMILES: CCCc1scc(n1)CNC(=O)Nc1ccc(cc1)OC1CCN(CC1)C
• InChI: InChI=1S/C20H28N4O2S/c1-3-4-19-22-16(14-27-19)13-21-20(25)23-15-5-7-17(8-6-15)26-18-9-11-24(2)12-10-18/h5-8,14,18H,3-4,9-13H2,1-2H3,(H2,21,23,25)
• InChIKey: PWEXAAAKBSIRKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}-3-[(2-propyl-1,3-thiazol-4-yl)methyl]urea
• IUPAC Traditional name: 1-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}-3-[(2-propyl-1,3-thiazol-4-yl)methyl]urea
• Synonyms: N-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}-N'-[(2-propyl-1,3-thiazol-4-yl)methyl]urea

CALCULATED PROPERTIES

JChem

• Polarizability: 41.68248 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.1529045
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.23624669
• LogD (pH = 7.4): 1.5001885
• Log P: 2.7031286
• Molar Refractivity: 109.3761 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 2
• Log P: 2.85
• LOG S: -4.47