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

• ChemBase ID: 844723
• Molecular Formular: C18H26N2O3
• Molecular Mass: 318.41064
• Monoisotopic Mass: 318.1943427
• SMILES: N1(CC(c2ccc(C(=O)O)cc2)CCC1)CC(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)CN1CCCC(C1)c1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C18H26N2O3/c1-13(2)10-19-17(21)12-20-9-3-4-16(11-20)14-5-7-15(8-6-14)18(22)23/h5-8,13,16H,3-4,9-12H2,1-2H3,(H,19,21)(H,22,23)
• InChIKey: OWZUPPFCBDACKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.90837
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.3399347
• LogD (pH = 7.4): -0.47361767
• Log P: -0.33849567
• Molar Refractivity: 90.5006 cm^3
• Polarizability: 34.837685 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.33
• LOG S: -4.37
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 6