1-{2-[1-(isoquinolin-5-ylmethyl)piperidin-2-yl]ethyl}pyrrolidin-2-one

• ChemBase ID: 850903
• Molecular Formular: C21H27N3O
• Molecular Mass: 337.45858
• Monoisotopic Mass: 337.2154125
• SMILES: N1(Cc2c3c(cncc3)ccc2)C(CCN2C(=O)CCC2)CCCC1
• Canonical SMILES: O=C1CCCN1CCC1CCCCN1Cc1cccc2c1ccnc2
• InChI: InChI=1S/C21H27N3O/c25-21-8-4-13-23(21)14-10-19-7-1-2-12-24(19)16-18-6-3-5-17-15-22-11-9-20(17)18/h3,5-6,9,11,15,19H,1-2,4,7-8,10,12-14,16H2
• InChIKey: SUUDQWGDFHLOOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[1-(isoquinolin-5-ylmethyl)piperidin-2-yl]ethyl}pyrrolidin-2-one
• IUPAC Traditional name: 1-{2-[1-(isoquinolin-5-ylmethyl)piperidin-2-yl]ethyl}pyrrolidin-2-one
• Synonyms: 1-{2-[1-(isoquinolin-5-ylmethyl)piperidin-2-yl]ethyl}pyrrolidin-2-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 0
• Log P: 2.76
• LOG S: -4.02
• Polar Surface Area: 36.44 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.2605486
• LogD (pH = 7.4): 0.14430784
• Log P: 2.1290817
• Molar Refractivity: 100.7572 cm^3
• Polarizability: 40.354755 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5