3-[1-(3,5-dichloro-4-methylbenzoyl)piperidine-3-carbonyl]pyridine

• ChemBase ID: 348466
• Molecular Formular: C19H18Cl2N2O2
• Molecular Mass: 377.26442
• Monoisotopic Mass: 376.07453319
• SMILES: N1(C(=O)c2cc(c(c(c2)Cl)C)Cl)CC(C(=O)c2cnccc2)CCC1
• Canonical SMILES: O=C(c1cc(Cl)c(c(c1)Cl)C)N1CCCC(C1)C(=O)c1cccnc1
• InChI: InChI=1S/C19H18Cl2N2O2/c1-12-16(20)8-15(9-17(12)21)19(25)23-7-3-5-14(11-23)18(24)13-4-2-6-22-10-13/h2,4,6,8-10,14H,3,5,7,11H2,1H3
• InChIKey: KHHIUZSHZNYNOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(3,5-dichloro-4-methylbenzoyl)piperidine-3-carbonyl]pyridine
• IUPAC Traditional name: 3-[1-(3,5-dichloro-4-methylbenzoyl)piperidine-3-carbonyl]pyridine
• Synonyms: [1-(3,5-dichloro-4-methylbenzoyl)-3-piperidinyl](3-pyridinyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.843918
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7508023
• LogD (pH = 7.4): 3.7582378
• Log P: 3.7583337
• Molar Refractivity: 99.4687 cm^3
• Polarizability: 37.772602 Å^3
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.23
• LOG S: -4.71
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 3