1-(cyclopropanesulfonyl)-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase ID: 729894
• Molecular Formular: C12H19NO4S
• Molecular Mass: 273.34856
• Monoisotopic Mass: 273.10347909
• SMILES: S(=O)(=O)(N1CC(C(=O)O)(CC=C)CCC1)C1CC1
• Canonical SMILES: C=CCC1(CCCN(C1)S(=O)(=O)C1CC1)C(=O)O
• InChI: InChI=1S/C12H19NO4S/c1-2-6-12(11(14)15)7-3-8-13(9-12)18(16,17)10-4-5-10/h2,10H,1,3-9H2,(H,14,15)
• InChIKey: GZKPWUJDEROLBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclopropanesulfonyl)-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(cyclopropanesulfonyl)-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• Synonyms: 3-allyl-1-(cyclopropylsulfonyl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0352774
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.42341566
• LogD (pH = 7.4): -2.0862598
• Log P: 1.0522274
• Molar Refractivity: 67.2941 cm^3
• Polarizability: 27.036695 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.5
• LOG S: -2.08
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 4