1-(2-{1-[2-(3-chlorophenyl)-2-hydroxyacetyl]piperidin-4-yl}ethyl)pyrrolidin-2-one

• ChemBase ID: 832906
• Molecular Formular: C19H25ClN2O3
• Molecular Mass: 364.8664
• Monoisotopic Mass: 364.15537035
• SMILES: C(=O)(N1CCC(CCN2C(=O)CCC2)CC1)C(c1cc(Cl)ccc1)O
• Canonical SMILES: Clc1cccc(c1)C(C(=O)N1CCC(CC1)CCN1CCCC1=O)O
• InChI: InChI=1S/C19H25ClN2O3/c20-16-4-1-3-15(13-16)18(24)19(25)22-11-7-14(8-12-22)6-10-21-9-2-5-17(21)23/h1,3-4,13-14,18,24H,2,5-12H2
• InChIKey: CKBBCPSTNUXMLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{1-[2-(3-chlorophenyl)-2-hydroxyacetyl]piperidin-4-yl}ethyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(2-{1-[2-(3-chlorophenyl)-2-hydroxyacetyl]piperidin-4-yl}ethyl)pyrrolidin-2-one
• Synonyms: 1-(2-{1-[(3-chlorophenyl)(hydroxy)acetyl]-4-piperidinyl}ethyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.368562
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4482088
• LogD (pH = 7.4): 1.4482043
• Log P: 1.4482089
• Molar Refractivity: 97.2378 cm^3
• Polarizability: 37.73716 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.76
• LOG S: -3.36
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 5