2-[4-(methylsulfanyl)phenyl]-2-[4-(pyridin-3-yloxy)piperidin-1-yl]acetic acid

• ChemBase ID: 589555
• Molecular Formular: C19H22N2O3S
• Molecular Mass: 358.45458
• Monoisotopic Mass: 358.13511357
• SMILES: N1(C(C(=O)O)c2ccc(SC)cc2)CCC(CC1)Oc1cnccc1
• Canonical SMILES: CSc1ccc(cc1)C(N1CCC(CC1)Oc1cccnc1)C(=O)O
• InChI: InChI=1S/C19H22N2O3S/c1-25-17-6-4-14(5-7-17)18(19(22)23)21-11-8-15(9-12-21)24-16-3-2-10-20-13-16/h2-7,10,13,15,18H,8-9,11-12H2,1H3,(H,22,23)
• InChIKey: YMTPTFVCYHQPFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(methylsulfanyl)phenyl]-2-[4-(pyridin-3-yloxy)piperidin-1-yl]acetic acid
• IUPAC Traditional name: [4-(methylsulfanyl)phenyl][4-(pyridin-3-yloxy)piperidin-1-yl]acetic acid
• Synonyms: [4-(methylthio)phenyl][4-(pyridin-3-yloxy)piperidin-1-yl]acetic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1
• Log P: 3.22
• LOG S: -6.63

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 1.0762706
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.101360574
• LogD (pH = 7.4): -0.08460785
• Log P: -0.06978854
• Molar Refractivity: 99.0168 cm^3
• Polarizability: 38.779892 Å^3
• Polar Surface Area: 62.66 Å^2