4-[4-(piperazin-1-ylmethyl)phenoxy]thiane-4-carboxylic acid

• ChemBase ID: 336760
• Molecular Formular: C17H24N2O3S
• Molecular Mass: 336.44906
• Monoisotopic Mass: 336.15076364
• SMILES: C1(C(=O)O)(Oc2ccc(CN3CCNCC3)cc2)CCSCC1
• Canonical SMILES: OC(=O)C1(CCSCC1)Oc1ccc(cc1)CN1CCNCC1
• InChI: InChI=1S/C17H24N2O3S/c20-16(21)17(5-11-23-12-6-17)22-15-3-1-14(2-4-15)13-19-9-7-18-8-10-19/h1-4,18H,5-13H2,(H,20,21)
• InChIKey: WXZQBHRIHWJXRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(piperazin-1-ylmethyl)phenoxy]thiane-4-carboxylic acid
• IUPAC Traditional name: 4-[4-(piperazin-1-ylmethyl)phenoxy]thiane-4-carboxylic acid
• Synonyms: 4-[4-(piperazin-1-ylmethyl)phenoxy]tetrahydro-2H-thiopyran-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.172268
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.74952155
• LogD (pH = 7.4): -0.7160788
• Log P: -0.7135765
• Molar Refractivity: 92.3968 cm^3
• Polarizability: 36.427505 Å^3
• Polar Surface Area: 61.8 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: -0.6
• LOG S: -3.21
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 6