1-(4-acetyl-4-phenylpiperidin-1-yl)-3-(4-chloro-1H-pyrazol-1-yl)propan-1-one

• ChemBase ID: 322924
• Molecular Formular: C19H22ClN3O2
• Molecular Mass: 359.84988
• Monoisotopic Mass: 359.14005464
• SMILES: C1(CCN(C(=O)CCn2ncc(c2)Cl)CC1)(C(=O)C)c1ccccc1
• Canonical SMILES: Clc1cnn(c1)CCC(=O)N1CCC(CC1)(C(=O)C)c1ccccc1
• InChI: InChI=1S/C19H22ClN3O2/c1-15(24)19(16-5-3-2-4-6-16)8-11-22(12-9-19)18(25)7-10-23-14-17(20)13-21-23/h2-6,13-14H,7-12H2,1H3
• InChIKey: KXBUKVXXYWLGHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-acetyl-4-phenylpiperidin-1-yl)-3-(4-chloro-1H-pyrazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-(4-acetyl-4-phenylpiperidin-1-yl)-3-(4-chloropyrazol-1-yl)propan-1-one
• Synonyms: 1-{1-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-4-phenyl-4-piperidinyl}ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.935667
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4530957
• LogD (pH = 7.4): 2.4531105
• Log P: 2.4531105
• Molar Refractivity: 108.6948 cm^3
• Polarizability: 37.607353 Å^3
• Polar Surface Area: 55.2 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: 2.85
• LOG S: -4.26
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 5