3-chloro-5-[3-(3-phenylpropanoyl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 505689
• Molecular Formular: C20H21ClN2O3
• Molecular Mass: 372.84534
• Monoisotopic Mass: 372.12407022
• SMILES: c1(C(=O)N2CC(C(=O)CCc3ccccc3)CCC2)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1c[nH]c(=O)c(c1)Cl)CCc1ccccc1
• InChI: InChI=1S/C20H21ClN2O3/c21-17-11-16(12-22-19(17)25)20(26)23-10-4-7-15(13-23)18(24)9-8-14-5-2-1-3-6-14/h1-3,5-6,11-12,15H,4,7-10,13H2,(H,22,25)
• InChIKey: URUHRGSTMMYNBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-[3-(3-phenylpropanoyl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-chloro-5-[3-(3-phenylpropanoyl)piperidine-1-carbonyl]-1H-pyridin-2-one
• Synonyms: 3-chloro-5-{[3-(3-phenylpropanoyl)-1-piperidinyl]carbonyl}-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.24268
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5905924
• LogD (pH = 7.4): 2.5851796
• Log P: 2.590663
• Molar Refractivity: 101.5533 cm^3
• Polarizability: 38.519115 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.71
• LOG S: -2.52
• Polar Surface Area: 70.24 Å^2
• Rotatable Bonds: 5