1-[3-(3-hydroxypiperidin-1-yl)propyl]-3-[2-(4-methoxyphenyl)phenyl]urea

• ChemBase ID: 692884
• Molecular Formular: C22H29N3O3
• Molecular Mass: 383.48396
• Monoisotopic Mass: 383.2208918
• SMILES: C(=O)(Nc1c(c2ccc(cc2)OC)cccc1)NCCCN1CC(O)CCC1
• Canonical SMILES: COc1ccc(cc1)c1ccccc1NC(=O)NCCCN1CCCC(C1)O
• InChI: InChI=1S/C22H29N3O3/c1-28-19-11-9-17(10-12-19)20-7-2-3-8-21(20)24-22(27)23-13-5-15-25-14-4-6-18(26)16-25/h2-3,7-12,18,26H,4-6,13-16H2,1H3,(H2,23,24,27)
• InChIKey: FQAYTAJVSHICRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(3-hydroxypiperidin-1-yl)propyl]-3-[2-(4-methoxyphenyl)phenyl]urea
• IUPAC Traditional name: 1-[3-(3-hydroxypiperidin-1-yl)propyl]-3-[2-(4-methoxyphenyl)phenyl]urea
• Synonyms: N-[3-(3-hydroxypiperidin-1-yl)propyl]-N'-(4'-methoxybiphenyl-2-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.940447
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.5965774
• LogD (pH = 7.4): 1.1018068
• Log P: 2.4447076
• Molar Refractivity: 112.4818 cm^3
• Polarizability: 44.1233 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: 2.87
• LOG S: -4.45
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 7