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

• ChemBase ID: 365223
• Molecular Formular: C22H25NO3S
• Molecular Mass: 383.5038
• Monoisotopic Mass: 383.15551467
• SMILES: c1(C(=O)N2CC(C(=O)c3c(OC)cccc3)CCC2)c2c(sc1)CCCC2
• Canonical SMILES: COc1ccccc1C(=O)C1CCCN(C1)C(=O)c1csc2c1CCCC2
• InChI: InChI=1S/C22H25NO3S/c1-26-19-10-4-2-9-17(19)21(24)15-7-6-12-23(13-15)22(25)18-14-27-20-11-5-3-8-16(18)20/h2,4,9-10,14-15H,3,5-8,11-13H2,1H3
• InChIKey: WCYOBRYAUCWDQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.920953
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.4619594
• LogD (pH = 7.4): 4.46196
• Log P: 4.46196
• Molar Refractivity: 107.9641 cm^3
• Polarizability: 40.790813 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.53
• LOG S: -4.59
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3