5-chloro-3-[2-(3-methoxypropyl)piperidine-1-carbonyl]-4,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase ID: 601109
• Molecular Formular: C17H25ClN2O3
• Molecular Mass: 340.845
• Monoisotopic Mass: 340.15537035
• SMILES: c1(C(=O)N2C(CCCOC)CCCC2)c(c(c([nH]c1=O)C)Cl)C
• Canonical SMILES: COCCCC1CCCCN1C(=O)c1c(=O)[nH]c(c(c1C)Cl)C
• InChI: InChI=1S/C17H25ClN2O3/c1-11-14(16(21)19-12(2)15(11)18)17(22)20-9-5-4-7-13(20)8-6-10-23-3/h13H,4-10H2,1-3H3,(H,19,21)
• InChIKey: DNSHEIVBDHEZLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3-[2-(3-methoxypropyl)piperidine-1-carbonyl]-4,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5-chloro-3-[2-(3-methoxypropyl)piperidine-1-carbonyl]-4,6-dimethyl-1H-pyridin-2-one
• Synonyms: 5-chloro-3-{[2-(3-methoxypropyl)-1-piperidinyl]carbonyl}-4,6-dimethyl-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.671937
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6389978
• LogD (pH = 7.4): 1.636974
• Log P: 1.639025
• Molar Refractivity: 92.9182 cm^3
• Polarizability: 35.081505 Å^3
• Polar Surface Area: 58.64 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: 1.25
• LOG S: -2.75
• Polar Surface Area: 62.4 Å^2
• Rotatable Bonds: 5