1-{2-[(2-methylpropyl)amino]benzoyl}piperidine-4-carboxylic acid

• ChemBase ID: 655134
• Molecular Formular: C17H24N2O3
• Molecular Mass: 304.38406
• Monoisotopic Mass: 304.17869264
• SMILES: C(=O)(c1c(NCC(C)C)cccc1)N1CCC(C(=O)O)CC1
• Canonical SMILES: CC(CNc1ccccc1C(=O)N1CCC(CC1)C(=O)O)C
• InChI: InChI=1S/C17H24N2O3/c1-12(2)11-18-15-6-4-3-5-14(15)16(20)19-9-7-13(8-10-19)17(21)22/h3-6,12-13,18H,7-11H2,1-2H3,(H,21,22)
• InChIKey: DTESIHHTIVIDQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(2-methylpropyl)amino]benzoyl}piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-{2-[(2-methylpropyl)amino]benzoyl}piperidine-4-carboxylic acid
• Synonyms: 1-[2-(isobutylamino)benzoyl]piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.280695
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2890751
• LogD (pH = 7.4): -0.38764644
• Log P: 2.3189852
• Molar Refractivity: 87.2497 cm^3
• Polarizability: 32.510418 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.79
• LOG S: -2.95
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 5