4-[(1-acetylpiperidin-4-yl)amino]-1-(cyclohexylmethyl)pyrrolidin-2-one

• ChemBase ID: 827977
• Molecular Formular: C18H31N3O2
• Molecular Mass: 321.45764
• Monoisotopic Mass: 321.24162725
• SMILES: N1(C(=O)CC(C1)NC1CCN(C(=O)C)CC1)CC1CCCCC1
• Canonical SMILES: O=C1CC(CN1CC1CCCCC1)NC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C18H31N3O2/c1-14(22)20-9-7-16(8-10-20)19-17-11-18(23)21(13-17)12-15-5-3-2-4-6-15/h15-17,19H,2-13H2,1H3
• InChIKey: MJIZQSDKWOKKGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1-acetylpiperidin-4-yl)amino]-1-(cyclohexylmethyl)pyrrolidin-2-one
• IUPAC Traditional name: 4-[(1-acetylpiperidin-4-yl)amino]-1-(cyclohexylmethyl)pyrrolidin-2-one
• Synonyms: 4-[(1-acetyl-4-piperidinyl)amino]-1-(cyclohexylmethyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.716871
• LogD (pH = 7.4): -1.4657261
• Log P: 0.41875294
• Molar Refractivity: 90.2615 cm^3
• Polarizability: 35.6418 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.2
• LOG S: -0.96
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4