1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase ID: 860964
• Molecular Formular: C15H23N3O2S
• Molecular Mass: 309.42702
• Monoisotopic Mass: 309.15109799
• SMILES: C1(C(=O)O)(CN(Cc2nnc(s2)C)CCC1)CC=C(C)C
• Canonical SMILES: CC(=CCC1(CCCN(C1)Cc1nnc(s1)C)C(=O)O)C
• InChI: InChI=1S/C15H23N3O2S/c1-11(2)5-7-15(14(19)20)6-4-8-18(10-15)9-13-17-16-12(3)21-13/h5H,4,6-10H2,1-3H3,(H,19,20)
• InChIKey: QYUIGKNCOPUQOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid
• Synonyms: 3-(3-methyl-2-buten-1-yl)-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5822496
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7912821
• LogD (pH = 7.4): -0.9263225
• Log P: -0.79304343
• Molar Refractivity: 85.6301 cm^3
• Polarizability: 32.197464 Å^3
• Polar Surface Area: 66.32 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: 2.82
• LOG S: -5.93
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 5