3-(cyclopropylmethyl)-1-(2-methoxyacetyl)piperidine-3-carboxylic acid

• ChemBase ID: 688620
• Molecular Formular: C13H21NO4
• Molecular Mass: 255.31014
• Monoisotopic Mass: 255.14705816
• SMILES: C1(C(=O)O)(CN(C(=O)COC)CCC1)CC1CC1
• Canonical SMILES: COCC(=O)N1CCCC(C1)(CC1CC1)C(=O)O
• InChI: InChI=1S/C13H21NO4/c1-18-8-11(15)14-6-2-5-13(9-14,12(16)17)7-10-3-4-10/h10H,2-9H2,1H3,(H,16,17)
• InChIKey: ZLCAWGXPEVHVDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.400108
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.39107835
• LogD (pH = 7.4): -2.147514
• Log P: 0.7404052
• Molar Refractivity: 65.39 cm^3
• Polarizability: 25.698845 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.04
• LOG S: -1.95
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5