1-{4-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]phenyl}pyrrolidin-2-one

• ChemBase ID: 554659
• Molecular Formular: C20H27N3O2S
• Molecular Mass: 373.51228
• Monoisotopic Mass: 373.18239812
• SMILES: N1(C(=O)CCC1)c1ccc(C(=O)N2CCC(N3CCSCC3)CC2)cc1
• Canonical SMILES: O=C1CCCN1c1ccc(cc1)C(=O)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C20H27N3O2S/c24-19-2-1-9-23(19)18-5-3-16(4-6-18)20(25)22-10-7-17(8-11-22)21-12-14-26-15-13-21/h3-6,17H,1-2,7-15H2
• InChIKey: YHCRJBZKCKYVMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]phenyl}pyrrolidin-2-one
• IUPAC Traditional name: 1-{4-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]phenyl}pyrrolidin-2-one
• Synonyms: 1-{4-[(4-thiomorpholin-4-ylpiperidin-1-yl)carbonyl]phenyl}pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.9585733
• LogD (pH = 7.4): -0.22516684
• Log P: 0.9879825
• Molar Refractivity: 106.6152 cm^3
• Polarizability: 40.69871 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.85
• LOG S: -2.65
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 3