{1-[4-(1H-pyrazol-3-yl)benzoyl]piperidin-4-yl}(thiophen-2-yl)methanol

• ChemBase ID: 778586
• Molecular Formular: C20H21N3O2S
• Molecular Mass: 367.46464
• Monoisotopic Mass: 367.13544793
• SMILES: C(=O)(N1CCC(C(c2sccc2)O)CC1)c1ccc(c2n[nH]cc2)cc1
• Canonical SMILES: OC(c1cccs1)C1CCN(CC1)C(=O)c1ccc(cc1)c1cc[nH]n1
• InChI: InChI=1S/C20H21N3O2S/c24-19(18-2-1-13-26-18)15-8-11-23(12-9-15)20(25)16-5-3-14(4-6-16)17-7-10-21-22-17/h1-7,10,13,15,19,24H,8-9,11-12H2,(H,21,22)
• InChIKey: OJUJNPDMUUYLTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[4-(1H-pyrazol-3-yl)benzoyl]piperidin-4-yl}(thiophen-2-yl)methanol
• IUPAC Traditional name: {1-[4-(1H-pyrazol-3-yl)benzoyl]piperidin-4-yl}(thiophen-2-yl)methanol
• Synonyms: {1-[4-(1H-pyrazol-3-yl)benzoyl]piperidin-4-yl}(2-thienyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.769787
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0841312
• LogD (pH = 7.4): 3.0842779
• Log P: 3.0842798
• Molar Refractivity: 103.0964 cm^3
• Polarizability: 40.095905 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.52
• LOG S: -3.18
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 4