1-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-(naphthalen-2-yloxy)piperidine-4-carboxylic acid

• ChemBase ID: 754007
• Molecular Formular: C20H21N3O3S
• Molecular Mass: 383.46404
• Monoisotopic Mass: 383.13036255
• SMILES: c1(sc(nn1)CC)N1CCC(C(=O)O)(Oc2cc3c(cc2)cccc3)CC1
• Canonical SMILES: CCc1nnc(s1)N1CCC(CC1)(Oc1ccc2c(c1)cccc2)C(=O)O
• InChI: InChI=1S/C20H21N3O3S/c1-2-17-21-22-19(27-17)23-11-9-20(10-12-23,18(24)25)26-16-8-7-14-5-3-4-6-15(14)13-16/h3-8,13H,2,9-12H2,1H3,(H,24,25)
• InChIKey: OHKQOHSKJMFKJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-(naphthalen-2-yloxy)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-(naphthalen-2-yloxy)piperidine-4-carboxylic acid
• Synonyms: 1-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-(2-naphthyloxy)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9376853
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.1411788
• LogD (pH = 7.4): 0.5175115
• Log P: 3.7120047
• Molar Refractivity: 104.9175 cm^3
• Polarizability: 40.57996 Å^3
• Polar Surface Area: 75.55 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: 3.32
• LOG S: -4.44
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 5