1-(3-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}phenyl)pyrrolidin-2-one

• ChemBase ID: 747149
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: N1(C(=O)CCC1)c1cc(C(=O)N2CCC(CC2)CCn2nccc2)ccc1
• Canonical SMILES: O=C1CCCN1c1cccc(c1)C(=O)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C21H26N4O2/c26-20-6-2-12-25(20)19-5-1-4-18(16-19)21(27)23-13-7-17(8-14-23)9-15-24-11-3-10-22-24/h1,3-5,10-11,16-17H,2,6-9,12-15H2
• InChIKey: CSCAMXZPYGPNLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}phenyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(3-{4-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}phenyl)pyrrolidin-2-one
• Synonyms: 1-[3-({4-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}carbonyl)phenyl]-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6648395
• LogD (pH = 7.4): 1.6649741
• Log P: 1.6649759
• Molar Refractivity: 115.7244 cm^3
• Polarizability: 39.481945 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: 0.62
• LOG S: -2.4
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 5