3-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}-1-(2-methoxy-6-methylphenyl)urea

• ChemBase ID: 720886
• Molecular Formular: C18H29N3O3
• Molecular Mass: 335.44116
• Monoisotopic Mass: 335.2208918
• SMILES: c1(NC(=O)NCCCN2C(CO)CCCC2)c(OC)cccc1C
• Canonical SMILES: OCC1CCCCN1CCCNC(=O)Nc1c(C)cccc1OC
• InChI: InChI=1S/C18H29N3O3/c1-14-7-5-9-16(24-2)17(14)20-18(23)19-10-6-12-21-11-4-3-8-15(21)13-22/h5,7,9,15,22H,3-4,6,8,10-13H2,1-2H3,(H2,19,20,23)
• InChIKey: BTWGQAMAOJDKEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}-1-(2-methoxy-6-methylphenyl)urea
• IUPAC Traditional name: 3-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}-1-(2-methoxy-6-methylphenyl)urea
• Synonyms: N-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}-N'-(2-methoxy-6-methylphenyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.104716
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.4485962
• LogD (pH = 7.4): 0.14185716
• Log P: 1.7554723
• Molar Refractivity: 96.9878 cm^3
• Polarizability: 36.780357 Å^3
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.79
• LOG S: -4.03
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 7