1-[2-(2-methoxyphenyl)ethyl]-3-[3-(piperidine-1-carbonyl)phenyl]urea

• ChemBase ID: 551531
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: C(=O)(N1CCCCC1)c1cc(NC(=O)NCCc2c(OC)cccc2)ccc1
• Canonical SMILES: COc1ccccc1CCNC(=O)Nc1cccc(c1)C(=O)N1CCCCC1
• InChI: InChI=1S/C22H27N3O3/c1-28-20-11-4-3-8-17(20)12-13-23-22(27)24-19-10-7-9-18(16-19)21(26)25-14-5-2-6-15-25/h3-4,7-11,16H,2,5-6,12-15H2,1H3,(H2,23,24,27)
• InChIKey: LOHXHCPTLFWYBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2-methoxyphenyl)ethyl]-3-[3-(piperidine-1-carbonyl)phenyl]urea
• IUPAC Traditional name: 1-[2-(2-methoxyphenyl)ethyl]-3-[3-(piperidine-1-carbonyl)phenyl]urea
• Synonyms: N-[2-(2-methoxyphenyl)ethyl]-N'-[3-(piperidin-1-ylcarbonyl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.215028
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1049082
• LogD (pH = 7.4): 3.1049078
• Log P: 3.1049082
• Molar Refractivity: 111.339 cm^3
• Polarizability: 41.60558 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.79
• LOG S: -4.36
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6