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

• ChemBase ID: 323897
• Molecular Formular: C21H33N3O3
• Molecular Mass: 375.50502
• Monoisotopic Mass: 375.25219193
• SMILES: N1(C(=O)CCC1)CCNCc1c(OCC(CN2CCCCC2)O)cccc1
• Canonical SMILES: OC(CN1CCCCC1)COc1ccccc1CNCCN1CCCC1=O
• InChI: InChI=1S/C21H33N3O3/c25-19(16-23-11-4-1-5-12-23)17-27-20-8-3-2-7-18(20)15-22-10-14-24-13-6-9-21(24)26/h2-3,7-8,19,22,25H,1,4-6,9-17H2
• InChIKey: HUJNGRNJZFKJQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079106
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.737029
• LogD (pH = 7.4): -1.3621554
• Log P: 1.085141
• Molar Refractivity: 107.0784 cm^3
• Polarizability: 42.047493 Å^3
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.86
• LOG S: -1.15
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 10