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

• ChemBase ID: 835454
• Molecular Formular: C17H18ClN3O3
• Molecular Mass: 347.79612
• Monoisotopic Mass: 347.10366913
• SMILES: c1(C(=O)N2CC(OCc3ncccc3)CCC2)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: O=C(c1c[nH]c(=O)c(c1)Cl)N1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C17H18ClN3O3/c18-15-8-12(9-20-16(15)22)17(23)21-7-3-5-14(10-21)24-11-13-4-1-2-6-19-13/h1-2,4,6,8-9,14H,3,5,7,10-11H2,(H,20,22)
• InChIKey: NOVOLZBFRZBNCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.2426605
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.75176257
• LogD (pH = 7.4): 0.7543852
• Log P: 0.7599726
• Molar Refractivity: 90.6396 cm^3
• Polarizability: 34.59142 Å^3
• Polar Surface Area: 71.53 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: -0.61
• LOG S: -1.23
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 4