1-[2-(1-{2-[methyl(pyridin-3-ylmethyl)amino]acetyl}piperidin-2-yl)ethyl]pyrrolidin-2-one

• ChemBase ID: 560830
• Molecular Formular: C20H30N4O2
• Molecular Mass: 358.4778
• Monoisotopic Mass: 358.23687622
• SMILES: C(=O)(N1C(CCN2C(=O)CCC2)CCCC1)CN(Cc1cnccc1)C
• Canonical SMILES: CN(CC(=O)N1CCCCC1CCN1CCCC1=O)Cc1cccnc1
• InChI: InChI=1S/C20H30N4O2/c1-22(15-17-6-4-10-21-14-17)16-20(26)24-12-3-2-7-18(24)9-13-23-11-5-8-19(23)25/h4,6,10,14,18H,2-3,5,7-9,11-13,15-16H2,1H3
• InChIKey: GCMADLXRMIWIIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(1-{2-[methyl(pyridin-3-ylmethyl)amino]acetyl}piperidin-2-yl)ethyl]pyrrolidin-2-one
• IUPAC Traditional name: 1-[2-(1-{2-[methyl(pyridin-3-ylmethyl)amino]acetyl}piperidin-2-yl)ethyl]pyrrolidin-2-one
• Synonyms: 1-(2-{1-[N-methyl-N-(3-pyridinylmethyl)glycyl]-2-piperidinyl}ethyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.99910396
• LogD (pH = 7.4): 0.1730679
• Log P: 0.25799775
• Molar Refractivity: 102.0072 cm^3
• Polarizability: 39.536755 Å^3
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.95
• LOG S: -1.32
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 7