4-(1-{3-[methyl(propan-2-yl)amino]propanoyl}piperidin-3-yl)benzoic acid

• ChemBase ID: 852610
• Molecular Formular: C19H28N2O3
• Molecular Mass: 332.43722
• Monoisotopic Mass: 332.20999277
• SMILES: N1(C(=O)CCN(C(C)C)C)CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: CN(C(C)C)CCC(=O)N1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C19H28N2O3/c1-14(2)20(3)12-10-18(22)21-11-4-5-17(13-21)15-6-8-16(9-7-15)19(23)24/h6-9,14,17H,4-5,10-13H2,1-3H3,(H,23,24)
• InChIKey: AHJKCAYNDZBDAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-{3-[methyl(propan-2-yl)amino]propanoyl}piperidin-3-yl)benzoic acid
• IUPAC Traditional name: 4-(1-{3-[isopropyl(methyl)amino]propanoyl}piperidin-3-yl)benzoic acid
• Synonyms: 4-[1-(N-isopropyl-N-methyl-beta-alanyl)piperidin-3-yl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.067259
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.41770634
• LogD (pH = 7.4): -0.406595
• Log P: -0.40577754
• Molar Refractivity: 95.5199 cm^3
• Polarizability: 36.753704 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.0
• LOG S: -4.19
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 6