1-(morpholine-4-sulfonyl)-3-propylpiperidine-3-carboxylic acid

• ChemBase ID: 666472
• Molecular Formular: C13H24N2O5S
• Molecular Mass: 320.40506
• Monoisotopic Mass: 320.14059288
• SMILES: S(=O)(=O)(N1CC(C(=O)O)(CCC1)CCC)N1CCOCC1
• Canonical SMILES: CCCC1(CCCN(C1)S(=O)(=O)N1CCOCC1)C(=O)O
• InChI: InChI=1S/C13H24N2O5S/c1-2-4-13(12(16)17)5-3-6-15(11-13)21(18,19)14-7-9-20-10-8-14/h2-11H2,1H3,(H,16,17)
• InChIKey: CWIAOQWFLWNYHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(morpholine-4-sulfonyl)-3-propylpiperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(morpholine-4-sulfonyl)-3-propylpiperidine-3-carboxylic acid
• Synonyms: 1-(morpholin-4-ylsulfonyl)-3-propylpiperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0689807
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.0843078
• LogD (pH = 7.4): -2.7591088
• Log P: 0.35906965
• Molar Refractivity: 77.4338 cm^3
• Polarizability: 31.382795 Å^3
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.58
• LOG S: -1.96
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 3