1-{4-[hydroxy(thiophen-2-yl)methyl]piperidin-1-yl}-4-(1H-pyrazol-4-yl)butan-1-one

• ChemBase ID: 637087
• Molecular Formular: C17H23N3O2S
• Molecular Mass: 333.44842
• Monoisotopic Mass: 333.15109799
• SMILES: N1(C(=O)CCCc2c[nH]nc2)CCC(C(c2sccc2)O)CC1
• Canonical SMILES: O=C(N1CCC(CC1)C(c1cccs1)O)CCCc1c[nH]nc1
• InChI: InChI=1S/C17H23N3O2S/c21-16(5-1-3-13-11-18-19-12-13)20-8-6-14(7-9-20)17(22)15-4-2-10-23-15/h2,4,10-12,14,17,22H,1,3,5-9H2,(H,18,19)
• InChIKey: BKOJZLYHGWIKOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[hydroxy(thiophen-2-yl)methyl]piperidin-1-yl}-4-(1H-pyrazol-4-yl)butan-1-one
• IUPAC Traditional name: 1-{4-[hydroxy(thiophen-2-yl)methyl]piperidin-1-yl}-4-(1H-pyrazol-4-yl)butan-1-one
• Synonyms: {1-[4-(1H-pyrazol-4-yl)butanoyl]piperidin-4-yl}(2-thienyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.69775
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.920363
• LogD (pH = 7.4): 1.9205048
• Log P: 1.9205068
• Molar Refractivity: 91.5856 cm^3
• Polarizability: 34.91523 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.63
• LOG S: -3.02
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 6