1-[3-(4-{[2-(thiophen-2-yl)ethyl]amino}piperidin-1-yl)phenyl]pyrrolidin-2-one

• ChemBase ID: 648701
• Molecular Formular: C21H27N3OS
• Molecular Mass: 369.52358
• Monoisotopic Mass: 369.1874835
• SMILES: N1(c2cc(N3CCC(CC3)NCCc3sccc3)ccc2)C(=O)CCC1
• Canonical SMILES: O=C1CCCN1c1cccc(c1)N1CCC(CC1)NCCc1cccs1
• InChI: InChI=1S/C21H27N3OS/c25-21-7-2-12-24(21)19-5-1-4-18(16-19)23-13-9-17(10-14-23)22-11-8-20-6-3-15-26-20/h1,3-6,15-17,22H,2,7-14H2
• InChIKey: JVPWLAZKIUVMQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4-{[2-(thiophen-2-yl)ethyl]amino}piperidin-1-yl)phenyl]pyrrolidin-2-one
• IUPAC Traditional name: 1-[3-(4-{[2-(thiophen-2-yl)ethyl]amino}piperidin-1-yl)phenyl]pyrrolidin-2-one
• Synonyms: 1-[3-(4-{[2-(2-thienyl)ethyl]amino}-1-piperidinyl)phenyl]-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.24419262
• LogD (pH = 7.4): 0.42418662
• Log P: 2.979843
• Molar Refractivity: 107.8851 cm^3
• Polarizability: 41.15217 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.36
• LOG S: -4.76
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 6