1-[(5-methylthiophen-2-yl)methyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 370129
• Molecular Formular: C15H19N3O2S
• Molecular Mass: 305.39526
• Monoisotopic Mass: 305.11979786
• SMILES: C1(n2nccc2)(C(=O)O)CCN(Cc2sc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(s1)CN1CCC(CC1)(C(=O)O)n1cccn1
• InChI: InChI=1S/C15H19N3O2S/c1-12-3-4-13(21-12)11-17-9-5-15(6-10-17,14(19)20)18-8-2-7-16-18/h2-4,7-8H,5-6,9-11H2,1H3,(H,19,20)
• InChIKey: QTPZXRJPDUSRGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-methylthiophen-2-yl)methyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[(5-methylthiophen-2-yl)methyl]-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-[(5-methyl-2-thienyl)methyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7654605
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.31884602
• LogD (pH = 7.4): -0.31833896
• Log P: -0.3145169
• Molar Refractivity: 93.0957 cm^3
• Polarizability: 31.371227 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.04
• LOG S: -5.24
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4