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

• ChemBase ID: 320259
• Molecular Formular: C15H21ClN2O3
• Molecular Mass: 312.79184
• Monoisotopic Mass: 312.12407022
• SMILES: c1(C(=O)N2C(CCCOC)CCCC2)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: COCCCC1CCCCN1C(=O)c1c[nH]c(=O)c(c1)Cl
• InChI: InChI=1S/C15H21ClN2O3/c1-21-8-4-6-12-5-2-3-7-18(12)15(20)11-9-13(16)14(19)17-10-11/h9-10,12H,2-8H2,1H3,(H,17,19)
• InChIKey: FKCZIUKUXCXJKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.242613
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1935195
• LogD (pH = 7.4): 1.1881067
• Log P: 1.193591
• Molar Refractivity: 82.8171 cm^3
• Polarizability: 31.423855 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: 0.07
• LOG S: -2.85
• Polar Surface Area: 62.4 Å^2
• Rotatable Bonds: 5