2-(3-chloro-4-hydroxyphenyl)-1-[4-(4-methyl-1H-pyrazol-3-yl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 770862
• Molecular Formular: C17H20ClN3O2
• Molecular Mass: 333.8126
• Monoisotopic Mass: 333.12440458
• SMILES: N1(C(=O)Cc2cc(c(cc2)O)Cl)CCC(c2n[nH]cc2C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1n[nH]cc1C)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C17H20ClN3O2/c1-11-10-19-20-17(11)13-4-6-21(7-5-13)16(23)9-12-2-3-15(22)14(18)8-12/h2-3,8,10,13,22H,4-7,9H2,1H3,(H,19,20)
• InChIKey: DAYKNBUEOKTWLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chloro-4-hydroxyphenyl)-1-[4-(4-methyl-1H-pyrazol-3-yl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(3-chloro-4-hydroxyphenyl)-1-[4-(4-methyl-1H-pyrazol-3-yl)piperidin-1-yl]ethanone
• Synonyms: 2-chloro-4-{2-[4-(4-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-2-oxoethyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.9332547
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.76889
• LogD (pH = 7.4): 2.6598642
• Log P: 2.7705607
• Molar Refractivity: 90.8832 cm^3
• Polarizability: 34.37452 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.36
• LOG S: -3.07
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 3