N3-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)piperidine-1,3-dicarboxamide

• ChemBase ID: 566839
• Molecular Formular: C16H23N3O2S
• Molecular Mass: 321.43772
• Monoisotopic Mass: 321.15109799
• SMILES: N1(C(=O)N)CC(C(=O)NCc2c3c(sc2)CCCC3)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N)NCc1csc2c1CCCC2
• InChI: InChI=1S/C16H23N3O2S/c17-16(21)19-7-3-4-11(9-19)15(20)18-8-12-10-22-14-6-2-1-5-13(12)14/h10-11H,1-9H2,(H2,17,21)(H,18,20)
• InChIKey: IEEMNPPYOUTDGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)piperidine-1,3-dicarboxamide
• IUPAC Traditional name: N3-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)piperidine-1,3-dicarboxamide
• Synonyms: N~3~-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)-1,3-piperidinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.328543
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8188784
• LogD (pH = 7.4): 1.8188785
• Log P: 1.8188785
• Molar Refractivity: 87.0215 cm^3
• Polarizability: 33.047688 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 0.91
• LOG S: -2.32
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3