3-chloro-5-{2-[2-(morpholin-4-yl)ethyl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase ID: 601866
• Molecular Formular: C17H24ClN3O3
• Molecular Mass: 353.84376
• Monoisotopic Mass: 353.15061932
• SMILES: c1(C(=O)N2C(CCN3CCOCC3)CCCC2)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: O=C(N1CCCCC1CCN1CCOCC1)c1c[nH]c(=O)c(c1)Cl
• InChI: InChI=1S/C17H24ClN3O3/c18-15-11-13(12-19-16(15)22)17(23)21-5-2-1-3-14(21)4-6-20-7-9-24-10-8-20/h11-12,14H,1-10H2,(H,19,22)
• InChIKey: WFFVLPHUTIYASO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.246037
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1214871
• LogD (pH = 7.4): 0.3275173
• Log P: 0.523348
• Molar Refractivity: 94.2226 cm^3
• Polarizability: 35.90075 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.58
• LOG S: -2.6
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 4