1-[3-(dimethylamino)phenyl]-3-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}urea

• ChemBase ID: 534298
• Molecular Formular: C17H28N4O2
• Molecular Mass: 320.42982
• Monoisotopic Mass: 320.22122616
• SMILES: C(=O)(Nc1cc(N(C)C)ccc1)NCCN1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)CCNC(=O)Nc1cccc(c1)N(C)C
• InChI: InChI=1S/C17H28N4O2/c1-20(2)16-7-3-6-15(11-16)19-17(23)18-8-10-21-9-4-5-14(12-21)13-22/h3,6-7,11,14,22H,4-5,8-10,12-13H2,1-2H3,(H2,18,19,23)
• InChIKey: SKYUYUXKMCBQDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(dimethylamino)phenyl]-3-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}urea
• IUPAC Traditional name: 1-[3-(dimethylamino)phenyl]-3-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}urea
• Synonyms: N-[3-(dimethylamino)phenyl]-N'-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.455068
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.6454904
• LogD (pH = 7.4): 0.1480935
• Log P: 1.0479921
• Molar Refractivity: 95.3856 cm^3
• Polarizability: 35.474293 Å^3
• Polar Surface Area: 67.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.76
• LOG S: -3.04
• Polar Surface Area: 67.84 Å^2
• Rotatable Bonds: 6