3-(2,4-dichloro-3-methylphenyl)-1-{3-[3-(hydroxymethyl)piperidin-1-yl]propyl}urea

• ChemBase ID: 537646
• Molecular Formular: C17H25Cl2N3O2
• Molecular Mass: 374.3053
• Monoisotopic Mass: 373.13238242
• SMILES: c1(c(c(NC(=O)NCCCN2CC(CO)CCC2)ccc1Cl)Cl)C
• Canonical SMILES: OCC1CCCN(C1)CCCNC(=O)Nc1ccc(c(c1Cl)C)Cl
• InChI: InChI=1S/C17H25Cl2N3O2/c1-12-14(18)5-6-15(16(12)19)21-17(24)20-7-3-9-22-8-2-4-13(10-22)11-23/h5-6,13,23H,2-4,7-11H2,1H3,(H2,20,21,24)
• InChIKey: HPAVIFJXIJZHDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-dichloro-3-methylphenyl)-1-{3-[3-(hydroxymethyl)piperidin-1-yl]propyl}urea
• IUPAC Traditional name: 3-(2,4-dichloro-3-methylphenyl)-1-{3-[3-(hydroxymethyl)piperidin-1-yl]propyl}urea
• Synonyms: N-(2,4-dichloro-3-methylphenyl)-N'-{3-[3-(hydroxymethyl)piperidin-1-yl]propyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.18945
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.4945259
• LogD (pH = 7.4): 1.0843819
• Log P: 2.7214189
• Molar Refractivity: 100.4732 cm^3
• Polarizability: 38.048115 Å^3
• Polar Surface Area: 64.6 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: 3.46
• LOG S: -4.88
• Polar Surface Area: 64.6 Å^2
• Rotatable Bonds: 6