N-(1-benzothiophen-5-ylmethyl)-1-cycloheptyl-6-oxopiperidine-3-carboxamide

• ChemBase ID: 471322
• Molecular Formular: C22H28N2O2S
• Molecular Mass: 384.53492
• Monoisotopic Mass: 384.18714915
• SMILES: N1(CC(C(=O)NCc2cc3c(scc3)cc2)CCC1=O)C1CCCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCCCC1)NCc1ccc2c(c1)ccs2
• InChI: InChI=1S/C22H28N2O2S/c25-21-10-8-18(15-24(21)19-5-3-1-2-4-6-19)22(26)23-14-16-7-9-20-17(13-16)11-12-27-20/h7,9,11-13,18-19H,1-6,8,10,14-15H2,(H,23,26)
• InChIKey: JTNWXSHNHYYDKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzothiophen-5-ylmethyl)-1-cycloheptyl-6-oxopiperidine-3-carboxamide
• IUPAC Traditional name: N-(1-benzothiophen-5-ylmethyl)-1-cycloheptyl-6-oxopiperidine-3-carboxamide
• Synonyms: N-(1-benzothien-5-ylmethyl)-1-cycloheptyl-6-oxo-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.702622
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7283576
• LogD (pH = 7.4): 3.728358
• Log P: 3.728358
• Molar Refractivity: 108.1283 cm^3
• Polarizability: 43.227924 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.49
• LOG S: -5.22
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4