6-[3-(4-chloro-2-methylbenzoyl)piperidine-1-carbonyl]-2,2-dimethyl-3,4-dihydro-2H-pyran-4-one

• ChemBase ID: 502918
• Molecular Formular: C21H24ClNO4
• Molecular Mass: 389.87256
• Monoisotopic Mass: 389.13938593
• SMILES: C1(=CC(=O)CC(O1)(C)C)C(=O)N1CC(C(=O)c2c(cc(cc2)Cl)C)CCC1
• Canonical SMILES: O=C1C=C(OC(C1)(C)C)C(=O)N1CCCC(C1)C(=O)c1ccc(cc1C)Cl
• InChI: InChI=1S/C21H24ClNO4/c1-13-9-15(22)6-7-17(13)19(25)14-5-4-8-23(12-14)20(26)18-10-16(24)11-21(2,3)27-18/h6-7,9-10,14H,4-5,8,11-12H2,1-3H3
• InChIKey: LDIBIXDGOCQORN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(4-chloro-2-methylbenzoyl)piperidine-1-carbonyl]-2,2-dimethyl-3,4-dihydro-2H-pyran-4-one
• IUPAC Traditional name: 6-[3-(4-chloro-2-methylbenzoyl)piperidine-1-carbonyl]-2,2-dimethyl-3H-pyran-4-one
• Synonyms: 6-{[3-(4-chloro-2-methylbenzoyl)-1-piperidinyl]carbonyl}-2,2-dimethyl-2,3-dihydro-4H-pyran-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.44625
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2595062
• LogD (pH = 7.4): 3.2595072
• Log P: 3.2595072
• Molar Refractivity: 105.5806 cm^3
• Polarizability: 40.103363 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.23
• LOG S: -4.29
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 3