5-methyl-1-[4-(4-{[3-(methylsulfanyl)propyl]amino}piperidin-1-yl)phenyl]pyrrolidin-2-one

• ChemBase ID: 717095
• Molecular Formular: C20H31N3OS
• Molecular Mass: 361.54464
• Monoisotopic Mass: 361.21878363
• SMILES: N1(C(=O)CCC1C)c1ccc(N2CCC(CC2)NCCCSC)cc1
• Canonical SMILES: CSCCCNC1CCN(CC1)c1ccc(cc1)N1C(C)CCC1=O
• InChI: InChI=1S/C20H31N3OS/c1-16-4-9-20(24)23(16)19-7-5-18(6-8-19)22-13-10-17(11-14-22)21-12-3-15-25-2/h5-8,16-17,21H,3-4,9-15H2,1-2H3
• InChIKey: HSSJAPADXZGOBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1-[4-(4-{[3-(methylsulfanyl)propyl]amino}piperidin-1-yl)phenyl]pyrrolidin-2-one
• IUPAC Traditional name: 5-methyl-1-[4-(4-{[3-(methylsulfanyl)propyl]amino}piperidin-1-yl)phenyl]pyrrolidin-2-one
• Synonyms: 5-methyl-1-[4-(4-{[3-(methylthio)propyl]amino}-1-piperidinyl)phenyl]-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7575113
• LogD (pH = 7.4): -0.28622591
• Log P: 2.4786386
• Molar Refractivity: 107.7733 cm^3
• Polarizability: 41.57916 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.4
• LOG S: -4.74
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 7