3-(5-chloro-2-methoxybenzoyl)-1-(1H-pyrazol-3-ylmethyl)piperidine

• ChemBase ID: 744746
• Molecular Formular: C17H20ClN3O2
• Molecular Mass: 333.8126
• Monoisotopic Mass: 333.12440458
• SMILES: c1(C(=O)C2CN(Cc3n[nH]cc3)CCC2)c(ccc(c1)Cl)OC
• Canonical SMILES: COc1ccc(cc1C(=O)C1CCCN(C1)Cc1cc[nH]n1)Cl
• InChI: InChI=1S/C17H20ClN3O2/c1-23-16-5-4-13(18)9-15(16)17(22)12-3-2-8-21(10-12)11-14-6-7-19-20-14/h4-7,9,12H,2-3,8,10-11H2,1H3,(H,19,20)
• InChIKey: MNZHLSUEIUGJKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-chloro-2-methoxybenzoyl)-1-(1H-pyrazol-3-ylmethyl)piperidine
• IUPAC Traditional name: 3-(5-chloro-2-methoxybenzoyl)-1-(1H-pyrazol-3-ylmethyl)piperidine
• Synonyms: (5-chloro-2-methoxyphenyl)[1-(1H-pyrazol-3-ylmethyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.181805
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7323489
• LogD (pH = 7.4): 2.6834657
• Log P: 2.729929
• Molar Refractivity: 91.0789 cm^3
• Polarizability: 34.860897 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.21
• LOG S: -2.94
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 4