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

• ChemBase ID: 786887
• Molecular Formular: C17H24N2O3
• Molecular Mass: 304.38406
• Monoisotopic Mass: 304.17869264
• SMILES: C(=O)(CN1CC(c2ccc(C(=O)O)cc2)CCC1)N(CC)C
• Canonical SMILES: CCN(C(=O)CN1CCCC(C1)c1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C17H24N2O3/c1-3-18(2)16(20)12-19-10-4-5-15(11-19)13-6-8-14(9-7-13)17(21)22/h6-9,15H,3-5,10-12H2,1-2H3,(H,21,22)
• InChIKey: RXODHQYMEKGWIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8997629
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0377747
• LogD (pH = 7.4): -1.1000154
• Log P: -1.0338072
• Molar Refractivity: 86.4017 cm^3
• Polarizability: 32.99842 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.24
• LOG S: -3.33
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 5