1-(2-cyclobutylacetyl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid

• ChemBase ID: 837116
• Molecular Formular: C16H27NO4
• Molecular Mass: 297.38988
• Monoisotopic Mass: 297.19400835
• SMILES: C1(C(=O)O)(CN(C(=O)CC2CCC2)CCC1)CCCOC
• Canonical SMILES: COCCCC1(CCCN(C1)C(=O)CC1CCC1)C(=O)O
• InChI: InChI=1S/C16H27NO4/c1-21-10-4-8-16(15(19)20)7-3-9-17(12-16)14(18)11-13-5-2-6-13/h13H,2-12H2,1H3,(H,19,20)
• InChIKey: ASNZGZQRWYEENV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-cyclobutylacetyl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(2-cyclobutylacetyl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid
• Synonyms: 1-(cyclobutylacetyl)-3-(3-methoxypropyl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.5527935
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.71810436
• LogD (pH = 7.4): -1.0551691
• Log P: 1.7106478
• Molar Refractivity: 79.4454 cm^3
• Polarizability: 31.190958 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.63
• LOG S: -2.76
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 7