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

• ChemBase ID: 578358
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: C1(C(=O)N2CCC(CC2)CCn2nccc2)CN(C(=O)C1)Cc1cnccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1cccnc1)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C21H27N5O2/c27-20-13-19(16-25(20)15-18-3-1-7-22-14-18)21(28)24-10-4-17(5-11-24)6-12-26-9-2-8-23-26/h1-3,7-9,14,17,19H,4-6,10-13,15-16H2
• InChIKey: LCRSTIKGHCONHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.16247639
• LogD (pH = 7.4): 0.2338758
• Log P: 0.23488717
• Molar Refractivity: 117.2322 cm^3
• Polarizability: 40.661118 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.07
• LOG S: -2.05
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 6