1-(cyclohexylcarbamoyl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid

• ChemBase ID: 838560
• Molecular Formular: C17H30N2O4
• Molecular Mass: 326.4311
• Monoisotopic Mass: 326.22055745
• SMILES: C(=O)(N1CC(C(=O)O)(CCC1)CCCOC)NC1CCCCC1
• Canonical SMILES: COCCCC1(CCCN(C1)C(=O)NC1CCCCC1)C(=O)O
• InChI: InChI=1S/C17H30N2O4/c1-23-12-6-10-17(15(20)21)9-5-11-19(13-17)16(22)18-14-7-3-2-4-8-14/h14H,2-13H2,1H3,(H,18,22)(H,20,21)
• InChIKey: GIKCQWMEWVBXMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclohexylcarbamoyl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(cyclohexylcarbamoyl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid
• Synonyms: 1-[(cyclohexylamino)carbonyl]-3-(3-methoxypropyl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.487712
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9358103
• LogD (pH = 7.4): -0.8318187
• Log P: 1.9870825
• Molar Refractivity: 87.4577 cm^3
• Polarizability: 34.17627 Å^3
• Polar Surface Area: 78.87 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: 2.3
• LOG S: -3.54
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 6