N-(1-benzothiophen-5-ylmethyl)-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide

• ChemBase ID: 729177
• Molecular Formular: C22H27N3O3S
• Molecular Mass: 413.53308
• Monoisotopic Mass: 413.17731274
• SMILES: N1(C(=O)CCC(C(=O)NCc2cc3c(scc3)cc2)C1)CCCN1C(=O)CCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCCC1=O)NCc1ccc2c(c1)ccs2
• InChI: InChI=1S/C22H27N3O3S/c26-20-3-1-9-24(20)10-2-11-25-15-18(5-7-21(25)27)22(28)23-14-16-4-6-19-17(13-16)8-12-29-19/h4,6,8,12-13,18H,1-3,5,7,9-11,14-15H2,(H,23,28)
• InChIKey: CWJWLCDGWMRRGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzothiophen-5-ylmethyl)-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
• IUPAC Traditional name: N-(1-benzothiophen-5-ylmethyl)-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
• Synonyms: N-(1-benzothien-5-ylmethyl)-6-oxo-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.380255
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0170201
• LogD (pH = 7.4): 1.0170203
• Log P: 1.0170203
• Molar Refractivity: 112.5641 cm^3
• Polarizability: 44.44032 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.78
• LOG S: -3.01
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 7