1-{[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-4-[3-(propan-2-yl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid

• ChemBase ID: 649245
• Molecular Formular: C20H25N3O3S
• Molecular Mass: 387.4958
• Monoisotopic Mass: 387.16166268
• SMILES: C1(n2nc(cc2)C(C)C)(C(=O)O)CCN(Cc2scc(C#CCO)c2)CC1
• Canonical SMILES: OCC#Cc1csc(c1)CN1CCC(CC1)(C(=O)O)n1ccc(n1)C(C)C
• InChI: InChI=1S/C20H25N3O3S/c1-15(2)18-5-8-23(21-18)20(19(25)26)6-9-22(10-7-20)13-17-12-16(14-27-17)4-3-11-24/h5,8,12,14-15,24H,6-7,9-11,13H2,1-2H3,(H,25,26)
• InChIKey: XVBWSYULNVOGLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-4-[3-(propan-2-yl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-{[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-4-(3-isopropylpyrazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-{[4-(3-hydroxyprop-1-yn-1-yl)-2-thienyl]methyl}-4-(3-isopropyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.770113
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.1188151
• LogD (pH = 7.4): 0.1086679
• Log P: 0.122934125
• Molar Refractivity: 114.2801 cm^3
• Polarizability: 40.09135 Å^3
• Polar Surface Area: 78.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.83
• LOG S: -6.51
• Polar Surface Area: 78.59 Å^2
• Rotatable Bonds: 7