3-{1-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}benzoic acid

• ChemBase ID: 572545
• Molecular Formular: C19H20N4O2S
• Molecular Mass: 368.4527
• Monoisotopic Mass: 368.1306969
• SMILES: n1n(cc(n1)c1cc(C(=O)O)ccc1)C1CCN(Cc2sccc2)CC1
• Canonical SMILES: OC(=O)c1cccc(c1)c1nnn(c1)C1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C19H20N4O2S/c24-19(25)15-4-1-3-14(11-15)18-13-23(21-20-18)16-6-8-22(9-7-16)12-17-5-2-10-26-17/h1-5,10-11,13,16H,6-9,12H2,(H,24,25)
• InChIKey: FOLQELAJHONAQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}benzoic acid
• IUPAC Traditional name: 3-{1-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-1,2,3-triazol-4-yl}benzoic acid
• Synonyms: 3-{1-[1-(2-thienylmethyl)-4-piperidinyl]-1H-1,2,3-triazol-4-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9394145
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.63698083
• LogD (pH = 7.4): 0.6347244
• Log P: 0.64329696
• Molar Refractivity: 112.2924 cm^3
• Polarizability: 39.546833 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.61
• LOG S: -2.4
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 5