4-{1-[2-(tert-butylcarbamoyl)ethyl]piperidin-3-yl}benzoic acid

• ChemBase ID: 549868
• Molecular Formular: C19H28N2O3
• Molecular Mass: 332.43722
• Monoisotopic Mass: 332.20999277
• SMILES: C(=O)(c1ccc(C2CN(CCC(=O)NC(C)(C)C)CCC2)cc1)O
• Canonical SMILES: O=C(NC(C)(C)C)CCN1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C19H28N2O3/c1-19(2,3)20-17(22)10-12-21-11-4-5-16(13-21)14-6-8-15(9-7-14)18(23)24/h6-9,16H,4-5,10-13H2,1-3H3,(H,20,22)(H,23,24)
• InChIKey: REBIDEHVXVLHSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[2-(tert-butylcarbamoyl)ethyl]piperidin-3-yl}benzoic acid
• IUPAC Traditional name: 4-{1-[2-(tert-butylcarbamoyl)ethyl]piperidin-3-yl}benzoic acid
• Synonyms: 4-{1-[3-(tert-butylamino)-3-oxopropyl]piperidin-3-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9165127
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.35574856
• LogD (pH = 7.4): -0.35114342
• Log P: -0.34855494
• Molar Refractivity: 95.2614 cm^3
• Polarizability: 36.67764 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: 2.75
• LOG S: -3.97
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 6