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

• ChemBase ID: 755270
• Molecular Formular: C15H18ClN3O2S
• Molecular Mass: 339.84032
• Monoisotopic Mass: 339.08082551
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(Cc2sc(cc2)Cl)CC1
• Canonical SMILES: Cc1cnn(c1)C1(CCN(CC1)Cc1ccc(s1)Cl)C(=O)O
• InChI: InChI=1S/C15H18ClN3O2S/c1-11-8-17-19(9-11)15(14(20)21)4-6-18(7-5-15)10-12-2-3-13(16)22-12/h2-3,8-9H,4-7,10H2,1H3,(H,20,21)
• InChIKey: PMOSSZSCHZBDBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6751118
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3315214
• LogD (pH = 7.4): 0.26819357
• Log P: 0.333095
• Molar Refractivity: 97.0453 cm^3
• Polarizability: 33.344685 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: 2.69
• LOG S: -6.04
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4