3-(1-{[4-(methoxymethyl)piperidin-1-yl]sulfonyl}piperidin-3-yl)benzoic acid

• ChemBase ID: 432941
• Molecular Formular: C19H28N2O5S
• Molecular Mass: 396.50102
• Monoisotopic Mass: 396.17189301
• SMILES: S(=O)(=O)(N1CC(c2cc(C(=O)O)ccc2)CCC1)N1CCC(CC1)COC
• Canonical SMILES: COCC1CCN(CC1)S(=O)(=O)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C19H28N2O5S/c1-26-14-15-7-10-20(11-8-15)27(24,25)21-9-3-6-18(13-21)16-4-2-5-17(12-16)19(22)23/h2,4-5,12,15,18H,3,6-11,13-14H2,1H3,(H,22,23)
• InChIKey: WZBMREAJBQKTIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-{[4-(methoxymethyl)piperidin-1-yl]sulfonyl}piperidin-3-yl)benzoic acid
• IUPAC Traditional name: 3-{1-[4-(methoxymethyl)piperidin-1-ylsulfonyl]piperidin-3-yl}benzoic acid
• Synonyms: 3-(1-{[4-(methoxymethyl)piperidin-1-yl]sulfonyl}piperidin-3-yl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.040967
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.13830231
• LogD (pH = 7.4): -1.8032039
• Log P: 1.331913
• Molar Refractivity: 103.6867 cm^3
• Polarizability: 40.86808 Å^3
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.03
• LOG S: -2.97
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 4