4-[1-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)piperidin-3-yl]benzoic acid

• ChemBase ID: 720047
• Molecular Formular: C20H26N2O2S
• Molecular Mass: 358.49764
• Monoisotopic Mass: 358.17149908
• SMILES: c1(cc(sc1)CN1CC(c2ccc(C(=O)O)cc2)CCC1)CN(C)C
• Canonical SMILES: CN(Cc1csc(c1)CN1CCCC(C1)c1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C20H26N2O2S/c1-21(2)11-15-10-19(25-14-15)13-22-9-3-4-18(12-22)16-5-7-17(8-6-16)20(23)24/h5-8,10,14,18H,3-4,9,11-13H2,1-2H3,(H,23,24)
• InChIKey: AOCYDKWELWQNRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)piperidin-3-yl]benzoic acid
• IUPAC Traditional name: 4-[1-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)piperidin-3-yl]benzoic acid
• Synonyms: 4-[1-({4-[(dimethylamino)methyl]-2-thienyl}methyl)piperidin-3-yl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9217062
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3185029
• LogD (pH = 7.4): 0.43773583
• Log P: 0.93078977
• Molar Refractivity: 103.9981 cm^3
• Polarizability: 39.70896 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.37
• LOG S: -4.69
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 6