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

• ChemBase ID: 343516
• Molecular Formular: C13H23NO3
• Molecular Mass: 241.32662
• Monoisotopic Mass: 241.1677936
• SMILES: C1(C(=O)O)(CN(CCC1)CCOC)CC1CC1
• Canonical SMILES: COCCN1CCCC(C1)(CC1CC1)C(=O)O
• InChI: InChI=1S/C13H23NO3/c1-17-8-7-14-6-2-5-13(10-14,12(15)16)9-11-3-4-11/h11H,2-10H2,1H3,(H,15,16)
• InChIKey: FZWNNAHKTSBRNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 3.7559495
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0958824
• LogD (pH = 7.4): -1.0908049
• Log P: -1.090151
• Molar Refractivity: 65.7089 cm^3
• Polarizability: 25.95983 Å^3
• Polar Surface Area: 49.77 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 1.54
• LOG S: -4.35
• Polar Surface Area: 49.77 Å^2