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

• ChemBase ID: 773377
• Molecular Formular: C12H22N2O4
• Molecular Mass: 258.31408
• Monoisotopic Mass: 258.15795719
• SMILES: C1(C(=O)O)(CN(CC(=O)N)CCC1)CCCOC
• Canonical SMILES: COCCCC1(CCCN(C1)CC(=O)N)C(=O)O
• InChI: InChI=1S/C12H22N2O4/c1-18-7-3-5-12(11(16)17)4-2-6-14(9-12)8-10(13)15/h2-9H2,1H3,(H2,13,15)(H,16,17)
• InChIKey: ABBDHNNDVILWNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 92.86 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 2
• Log P: -0.38
• LOG S: -2.07

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 3.5608017
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.9706151
• LogD (pH = 7.4): -3.0237854
• Log P: -2.9695
• Molar Refractivity: 66.5057 cm^3
• Polarizability: 26.11181 Å^3
• Polar Surface Area: 92.86 Å^2