{2-[3-(3-methoxyphenoxymethyl)piperidin-1-yl]-2-oxoethyl}urea

• ChemBase ID: 779049
• Molecular Formular: C16H23N3O4
• Molecular Mass: 321.37152
• Monoisotopic Mass: 321.16885623
• SMILES: N1(C(=O)CNC(=O)N)CC(COc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)OCC1CCCN(C1)C(=O)CNC(=O)N
• InChI: InChI=1S/C16H23N3O4/c1-22-13-5-2-6-14(8-13)23-11-12-4-3-7-19(10-12)15(20)9-18-16(17)21/h2,5-6,8,12H,3-4,7,9-11H2,1H3,(H3,17,18,21)
• InChIKey: WROQUXPTGDAREH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[3-(3-methoxyphenoxymethyl)piperidin-1-yl]-2-oxoethyl}urea
• IUPAC Traditional name: 2-[3-(3-methoxyphenoxymethyl)piperidin-1-yl]-2-oxoethylurea
• Synonyms: N-(2-{3-[(3-methoxyphenoxy)methyl]-1-piperidinyl}-2-oxoethyl)urea (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.664243
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.025067551
• LogD (pH = 7.4): -0.025067564
• Log P: -0.02506755
• Molar Refractivity: 84.9061 cm^3
• Polarizability: 32.968067 Å^3
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.75
• LOG S: -2.18
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 6