5-{3-[4-(2-chlorophenoxy)piperidin-1-yl]-3-oxopropyl}-5-[(3-methoxyphenyl)methyl]pyrrolidin-2-one

• ChemBase ID: 775265
• Molecular Formular: C26H31ClN2O4
• Molecular Mass: 470.98834
• Monoisotopic Mass: 470.19723516
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2cc(OC)ccc2)CCC(Oc2c(Cl)cccc2)CC1
• Canonical SMILES: COc1cccc(c1)CC1(CCC(=O)N2CCC(CC2)Oc2ccccc2Cl)CCC(=O)N1
• InChI: InChI=1S/C26H31ClN2O4/c1-32-21-6-4-5-19(17-21)18-26(13-9-24(30)28-26)14-10-25(31)29-15-11-20(12-16-29)33-23-8-3-2-7-22(23)27/h2-8,17,20H,9-16,18H2,1H3,(H,28,30)
• InChIKey: CBGDPJSEKSRMIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[4-(2-chlorophenoxy)piperidin-1-yl]-3-oxopropyl}-5-[(3-methoxyphenyl)methyl]pyrrolidin-2-one
• IUPAC Traditional name: 5-{3-[4-(2-chlorophenoxy)piperidin-1-yl]-3-oxopropyl}-5-[(3-methoxyphenyl)methyl]pyrrolidin-2-one
• Synonyms: 5-{3-[4-(2-chlorophenoxy)-1-piperidinyl]-3-oxopropyl}-5-(3-methoxybenzyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.100005
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1597116
• LogD (pH = 7.4): 3.159712
• Log P: 3.1597123
• Molar Refractivity: 127.5921 cm^3
• Polarizability: 49.912918 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.12
• LOG S: -4.23
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7