{1-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]piperidin-4-yl}(thiophen-2-yl)methanol

• ChemBase ID: 479212
• Molecular Formular: C17H23N3O2S
• Molecular Mass: 333.44842
• Monoisotopic Mass: 333.15109799
• SMILES: c1(C(=O)N2CCC(C(c3sccc3)O)CC2)cn(nc1)C(C)C
• Canonical SMILES: O=C(c1cnn(c1)C(C)C)N1CCC(CC1)C(c1cccs1)O
• InChI: InChI=1S/C17H23N3O2S/c1-12(2)20-11-14(10-18-20)17(22)19-7-5-13(6-8-19)16(21)15-4-3-9-23-15/h3-4,9-13,16,21H,5-8H2,1-2H3
• InChIKey: FTIFZZDNJGVCFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]piperidin-4-yl}(thiophen-2-yl)methanol
• IUPAC Traditional name: [1-(1-isopropylpyrazole-4-carbonyl)piperidin-4-yl](thiophen-2-yl)methanol
• Synonyms: {1-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]-4-piperidinyl}(2-thienyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.816727
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9482511
• LogD (pH = 7.4): 1.9482628
• Log P: 1.9482632
• Molar Refractivity: 102.7156 cm^3
• Polarizability: 34.6322 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: 1.09
• LOG S: -4.6
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 3