1-tert-butyl-4-{4-[(pyridin-2-yl)amino]piperidine-1-carbonyl}pyrrolidin-2-one

• ChemBase ID: 720157
• Molecular Formular: C19H28N4O2
• Molecular Mass: 344.45122
• Monoisotopic Mass: 344.22122616
• SMILES: N1(C(=O)CC(C(=O)N2CCC(Nc3ncccc3)CC2)C1)C(C)(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)(C)C)N1CCC(CC1)Nc1ccccn1
• InChI: InChI=1S/C19H28N4O2/c1-19(2,3)23-13-14(12-17(23)24)18(25)22-10-7-15(8-11-22)21-16-6-4-5-9-20-16/h4-6,9,14-15H,7-8,10-13H2,1-3H3,(H,20,21)
• InChIKey: JCBCBLBVTLWGGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-4-{4-[(pyridin-2-yl)amino]piperidine-1-carbonyl}pyrrolidin-2-one
• IUPAC Traditional name: 1-tert-butyl-4-[4-(pyridin-2-ylamino)piperidine-1-carbonyl]pyrrolidin-2-one
• Synonyms: 1-tert-butyl-4-{[4-(2-pyridinylamino)-1-piperidinyl]carbonyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.61223185
• LogD (pH = 7.4): 0.3140601
• Log P: 0.37653363
• Molar Refractivity: 98.5331 cm^3
• Polarizability: 37.31865 Å^3
• Polar Surface Area: 65.54 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: 1.31
• LOG S: -2.83
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 4