1-tert-butyl-4-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyrrolidin-2-one

• ChemBase ID: 331627
• Molecular Formular: C19H30N4O2
• Molecular Mass: 346.4671
• Monoisotopic Mass: 346.23687622
• SMILES: N1(C(=O)CC(C(=O)N2CCC(CC2)CCn2nccc2)C1)C(C)(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)(C)C)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C19H30N4O2/c1-19(2,3)23-14-16(13-17(23)24)18(25)21-10-5-15(6-11-21)7-12-22-9-4-8-20-22/h4,8-9,15-16H,5-7,10-14H2,1-3H3
• InChIKey: HRQKGRSHAFKTLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-4-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyrrolidin-2-one
• IUPAC Traditional name: 1-tert-butyl-4-{4-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyrrolidin-2-one
• Synonyms: 1-tert-butyl-4-({4-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}carbonyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7819096
• LogD (pH = 7.4): 0.7820444
• Log P: 0.78204614
• Molar Refractivity: 108.5821 cm^3
• Polarizability: 37.49167 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.09
• LOG S: -2.66
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 5