3-[1-(2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}acetyl)piperidin-3-yl]benzoic acid

• ChemBase ID: 541101
• Molecular Formular: C20H28N2O3S
• Molecular Mass: 376.51292
• Monoisotopic Mass: 376.18206377
• SMILES: N1(C(=O)CSCCN2CCCC2)CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1cccc(c1)C(=O)O)CSCCN1CCCC1
• InChI: InChI=1S/C20H28N2O3S/c23-19(15-26-12-11-21-8-1-2-9-21)22-10-4-7-18(14-22)16-5-3-6-17(13-16)20(24)25/h3,5-6,13,18H,1-2,4,7-12,14-15H2,(H,24,25)
• InChIKey: GDKDDYDCCWMEEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}acetyl)piperidin-3-yl]benzoic acid
• IUPAC Traditional name: 3-[1-(2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}acetyl)piperidin-3-yl]benzoic acid
• Synonyms: 3-(1-{[(2-pyrrolidin-1-ylethyl)thio]acetyl}piperidin-3-yl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.040955
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.53776157
• LogD (pH = 7.4): -0.5375727
• Log P: -0.52973807
• Molar Refractivity: 106.4676 cm^3
• Polarizability: 40.934483 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.65
• LOG S: -5.06
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 7