3-(4-chloro-1H-pyrazol-1-yl)-1-[4-(3-methylphenoxy)piperidin-1-yl]propan-1-one

• ChemBase ID: 371820
• Molecular Formular: C18H22ClN3O2
• Molecular Mass: 347.83918
• Monoisotopic Mass: 347.14005464
• SMILES: n1n(cc(c1)Cl)CCC(=O)N1CCC(Oc2cc(ccc2)C)CC1
• Canonical SMILES: Clc1cnn(c1)CCC(=O)N1CCC(CC1)Oc1cccc(c1)C
• InChI: InChI=1S/C18H22ClN3O2/c1-14-3-2-4-17(11-14)24-16-5-8-21(9-6-16)18(23)7-10-22-13-15(19)12-20-22/h2-4,11-13,16H,5-10H2,1H3
• InChIKey: AHYYRZHHMFGCMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chloro-1H-pyrazol-1-yl)-1-[4-(3-methylphenoxy)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(4-chloropyrazol-1-yl)-1-[4-(3-methylphenoxy)piperidin-1-yl]propan-1-one
• Synonyms: 1-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-4-(3-methylphenoxy)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5261738
• LogD (pH = 7.4): 2.5261886
• Log P: 2.5261886
• Molar Refractivity: 105.1912 cm^3
• Polarizability: 36.297623 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.58
• LOG S: -4.79
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5