3-(2H-1,3-benzodioxole-5-carbonyl)-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidine

• ChemBase ID: 318319
• Molecular Formular: C22H23NO4S
• Molecular Mass: 397.48732
• Monoisotopic Mass: 397.13477922
• SMILES: c1(C(=O)N2CC(C(=O)c3cc4c(OCO4)cc3)CCC2)scc2c1CCCC2
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)C1CCCN(C1)C(=O)c1scc2c1CCCC2
• InChI: InChI=1S/C22H23NO4S/c24-20(14-7-8-18-19(10-14)27-13-26-18)15-5-3-9-23(11-15)22(25)21-17-6-2-1-4-16(17)12-28-21/h7-8,10,12,15H,1-6,9,11,13H2
• InChIKey: HVUSZBYKSXQBGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxole-5-carbonyl)-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidine
• IUPAC Traditional name: 3-(2H-1,3-benzodioxole-5-carbonyl)-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidine
• Synonyms: 1,3-benzodioxol-5-yl[1-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.392288
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.2428646
• LogD (pH = 7.4): 4.2428646
• Log P: 4.2428646
• Molar Refractivity: 107.1138 cm^3
• Polarizability: 40.766113 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.11
• LOG S: -3.93
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 3