3-(2-{[3-(3-methoxyphenyl)phenyl]carbamoyl}piperidin-1-yl)propanoic acid

• ChemBase ID: 607501
• Molecular Formular: C22H26N2O4
• Molecular Mass: 382.45284
• Monoisotopic Mass: 382.18925732
• SMILES: C(=O)(Nc1cc(c2cc(OC)ccc2)ccc1)C1N(CCC(=O)O)CCCC1
• Canonical SMILES: COc1cccc(c1)c1cccc(c1)NC(=O)C1CCCCN1CCC(=O)O
• InChI: InChI=1S/C22H26N2O4/c1-28-19-9-5-7-17(15-19)16-6-4-8-18(14-16)23-22(27)20-10-2-3-12-24(20)13-11-21(25)26/h4-9,14-15,20H,2-3,10-13H2,1H3,(H,23,27)(H,25,26)
• InChIKey: HCUPKHHXYBHELT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{[3-(3-methoxyphenyl)phenyl]carbamoyl}piperidin-1-yl)propanoic acid
• IUPAC Traditional name: 3-(2-{[3-(3-methoxyphenyl)phenyl]carbamoyl}piperidin-1-yl)propanoic acid
• Synonyms: 3-(2-{[(3'-methoxybiphenyl-3-yl)amino]carbonyl}piperidin-1-yl)propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5079465
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.668078
• LogD (pH = 7.4): 0.57894194
• Log P: 0.66764843
• Molar Refractivity: 108.6207 cm^3
• Polarizability: 42.868217 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.62
• LOG S: -4.23
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 7