1-{3-[2-(pyridin-2-yl)piperidine-1-carbonyl]phenyl}pyrrolidin-2-one

• ChemBase ID: 420006
• Molecular Formular: C21H23N3O2
• Molecular Mass: 349.42622
• Monoisotopic Mass: 349.17902699
• SMILES: N1(C(=O)c2cc(N3C(=O)CCC3)ccc2)C(c2ncccc2)CCCC1
• Canonical SMILES: O=C1CCCN1c1cccc(c1)C(=O)N1CCCCC1c1ccccn1
• InChI: InChI=1S/C21H23N3O2/c25-20-11-6-14-23(20)17-8-5-7-16(15-17)21(26)24-13-4-2-10-19(24)18-9-1-3-12-22-18/h1,3,5,7-9,12,15,19H,2,4,6,10-11,13-14H2
• InChIKey: YPWUUEPIHQGOBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2363493
• LogD (pH = 7.4): 2.2504299
• Log P: 2.2506127
• Molar Refractivity: 99.6248 cm^3
• Polarizability: 38.16273 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.79
• LOG S: -1.12
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 3