1-[3-(methylsulfanyl)propyl]-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid

• ChemBase ID: 853278
• Molecular Formular: C19H24N2O3S
• Molecular Mass: 360.47046
• Monoisotopic Mass: 360.15076364
• SMILES: C1(C(=O)O)(Oc2cc3c(nccc3)cc2)CCN(CC1)CCCSC
• Canonical SMILES: CSCCCN1CCC(CC1)(Oc1ccc2c(c1)cccn2)C(=O)O
• InChI: InChI=1S/C19H24N2O3S/c1-25-13-3-10-21-11-7-19(8-12-21,18(22)23)24-16-5-6-17-15(14-16)4-2-9-20-17/h2,4-6,9,14H,3,7-8,10-13H2,1H3,(H,22,23)
• InChIKey: RSADLTGRDCOHOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(methylsulfanyl)propyl]-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[3-(methylsulfanyl)propyl]-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid
• Synonyms: 1-[3-(methylthio)propyl]-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2356293
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.06004542
• LogD (pH = 7.4): -0.022774171
• Log P: -0.019812837
• Molar Refractivity: 99.8553 cm^3
• Polarizability: 40.40054 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.43
• LOG S: -4.26
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 7