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

• ChemBase ID: 615391
• Molecular Formular: C15H21N3O3
• Molecular Mass: 291.34554
• Monoisotopic Mass: 291.15829155
• SMILES: N1(C(=O)CNC(=O)N)C(c2cc(OC)ccc2)CCCC1
• Canonical SMILES: COc1cccc(c1)C1CCCCN1C(=O)CNC(=O)N
• InChI: InChI=1S/C15H21N3O3/c1-21-12-6-4-5-11(9-12)13-7-2-3-8-18(13)14(19)10-17-15(16)20/h4-6,9,13H,2-3,7-8,10H2,1H3,(H3,16,17,20)
• InChIKey: IZNSNMMSSIGFLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.8571005
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.4551701
• LogD (pH = 7.4): 0.45517007
• Log P: 0.4551701
• Molar Refractivity: 78.6275 cm^3
• Polarizability: 30.423132 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.96
• LOG S: -2.15
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 4