4-{[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]sulfonyl}benzoic acid

• ChemBase ID: 698745
• Molecular Formular: C16H21NO5S
• Molecular Mass: 339.40664
• Monoisotopic Mass: 339.11404378
• SMILES: S(=O)(=O)(N1CC(CC=C)(CO)CCC1)c1ccc(C(=O)O)cc1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)S(=O)(=O)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C16H21NO5S/c1-2-8-16(12-18)9-3-10-17(11-16)23(21,22)14-6-4-13(5-7-14)15(19)20/h2,4-7,18H,1,3,8-12H2,(H,19,20)
• InChIKey: GYOZLQKYEMGBNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]sulfonyl}benzoic acid
• IUPAC Traditional name: 4-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-ylsulfonyl]benzoic acid
• Synonyms: 4-{[3-allyl-3-(hydroxymethyl)-1-piperidinyl]sulfonyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5342486
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.37679532
• LogD (pH = 7.4): -1.782942
• Log P: 1.5819296
• Molar Refractivity: 87.298 cm^3
• Polarizability: 34.206203 Å^3
• Polar Surface Area: 94.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.29
• LOG S: -3.63
• Polar Surface Area: 94.91 Å^2
• Rotatable Bonds: 5