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

• ChemBase ID: 820176
• Molecular Formular: C16H20ClN3O3
• Molecular Mass: 337.8013
• Monoisotopic Mass: 337.1193192
• SMILES: c1(C(=O)N2CCC(CN3C(=O)CCC3)CC2)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: O=C1CCCN1CC1CCN(CC1)C(=O)c1c[nH]c(=O)c(c1)Cl
• InChI: InChI=1S/C16H20ClN3O3/c17-13-8-12(9-18-15(13)22)16(23)19-6-3-11(4-7-19)10-20-5-1-2-14(20)21/h8-9,11H,1-7,10H2,(H,18,22)
• InChIKey: SQBXWEAWWIKHMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 9.242686
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3056556
• LogD (pH = 7.4): -0.3110684
• Log P: -0.30558488
• Molar Refractivity: 87.887 cm^3
• Polarizability: 33.088196 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 3

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -1.14
• LOG S: -2.0
• Polar Surface Area: 73.48 Å^2
• Rotatable Bonds: 3