1-[2-(1-{[3-(2-aminoethyl)phenyl]methyl}piperidin-2-yl)ethyl]pyrrolidin-2-one

• ChemBase ID: 568922
• Molecular Formular: C20H31N3O
• Molecular Mass: 329.47964
• Monoisotopic Mass: 329.24671263
• SMILES: N1(Cc2cc(ccc2)CCN)C(CCN2C(=O)CCC2)CCCC1
• Canonical SMILES: NCCc1cccc(c1)CN1CCCCC1CCN1CCCC1=O
• InChI: InChI=1S/C20H31N3O/c21-11-9-17-5-3-6-18(15-17)16-23-12-2-1-7-19(23)10-14-22-13-4-8-20(22)24/h3,5-6,15,19H,1-2,4,7-14,16,21H2
• InChIKey: JXIQKESGMZTWSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(1-{[3-(2-aminoethyl)phenyl]methyl}piperidin-2-yl)ethyl]pyrrolidin-2-one
• IUPAC Traditional name: 1-[2-(1-{[3-(2-aminoethyl)phenyl]methyl}piperidin-2-yl)ethyl]pyrrolidin-2-one
• Synonyms: 1-(2-{1-[3-(2-aminoethyl)benzyl]-2-piperidinyl}ethyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.511713
• LogD (pH = 7.4): -2.2902367
• Log P: 1.7717069
• Molar Refractivity: 99.6923 cm^3
• Polarizability: 38.849335 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.63
• LOG S: -3.0
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 7