4-[1-(2-{[(4-methoxyphenyl)methyl]carbamoyl}ethyl)piperidin-3-yl]benzoic acid

• ChemBase ID: 663644
• Molecular Formular: C23H28N2O4
• Molecular Mass: 396.47942
• Monoisotopic Mass: 396.20490739
• SMILES: C(=O)(c1ccc(C2CN(CCC(=O)NCc3ccc(cc3)OC)CCC2)cc1)O
• Canonical SMILES: COc1ccc(cc1)CNC(=O)CCN1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C23H28N2O4/c1-29-21-10-4-17(5-11-21)15-24-22(26)12-14-25-13-2-3-20(16-25)18-6-8-19(9-7-18)23(27)28/h4-11,20H,2-3,12-16H2,1H3,(H,24,26)(H,27,28)
• InChIKey: RURHXATZOPPTBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(2-{[(4-methoxyphenyl)methyl]carbamoyl}ethyl)piperidin-3-yl]benzoic acid
• IUPAC Traditional name: 4-[1-(2-{[(4-methoxyphenyl)methyl]carbamoyl}ethyl)piperidin-3-yl]benzoic acid
• Synonyms: 4-(1-{3-[(4-methoxybenzyl)amino]-3-oxopropyl}piperidin-3-yl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9028249
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.15679154
• LogD (pH = 7.4): 0.16259398
• Log P: 0.16429028
• Molar Refractivity: 112.5316 cm^3
• Polarizability: 43.26215 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.23
• LOG S: -4.85
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 8