{2-[4-(4-methoxyphenoxy)piperidin-1-yl]-2-oxoethyl}urea

• ChemBase ID: 539994
• Molecular Formular: C15H21N3O4
• Molecular Mass: 307.34494
• Monoisotopic Mass: 307.15320617
• SMILES: N1(C(=O)CNC(=O)N)CCC(CC1)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)C(=O)CNC(=O)N
• InChI: InChI=1S/C15H21N3O4/c1-21-11-2-4-12(5-3-11)22-13-6-8-18(9-7-13)14(19)10-17-15(16)20/h2-5,13H,6-10H2,1H3,(H3,16,17,20)
• InChIKey: CKWAGNNMRIQDFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[4-(4-methoxyphenoxy)piperidin-1-yl]-2-oxoethyl}urea
• IUPAC Traditional name: 2-[4-(4-methoxyphenoxy)piperidin-1-yl]-2-oxoethylurea
• Synonyms: N-{2-[4-(4-methoxyphenoxy)-1-piperidinyl]-2-oxoethyl}urea (non-preferred name)

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 0.58
• LOG S: -1.94
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 2

JChem

• Molar Refractivity: 80.1869 cm^3
• Polarizability: 31.135267 Å^3
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.614838
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.527225
• LogD (pH = 7.4): -0.527225
• Log P: -0.527225