3-[1-(1-benzothiophene-2-carbonyl)piperidin-3-yl]-N-(4-methoxy-2-methylphenyl)propanamide

• ChemBase ID: 659324
• Molecular Formular: C25H28N2O3S
• Molecular Mass: 436.56642
• Monoisotopic Mass: 436.18206377
• SMILES: c1(C(=O)N2CC(CCC(=O)Nc3c(cc(cc3)OC)C)CCC2)sc2c(c1)cccc2
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)C(=O)c1cc2c(s1)cccc2
• InChI: InChI=1S/C25H28N2O3S/c1-17-14-20(30-2)10-11-21(17)26-24(28)12-9-18-6-5-13-27(16-18)25(29)23-15-19-7-3-4-8-22(19)31-23/h3-4,7-8,10-11,14-15,18H,5-6,9,12-13,16H2,1-2H3,(H,26,28)
• InChIKey: JSKAVCCOKWGXAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(1-benzothiophene-2-carbonyl)piperidin-3-yl]-N-(4-methoxy-2-methylphenyl)propanamide
• IUPAC Traditional name: 3-[1-(1-benzothiophene-2-carbonyl)piperidin-3-yl]-N-(4-methoxy-2-methylphenyl)propanamide
• Synonyms: 3-[1-(1-benzothien-2-ylcarbonyl)-3-piperidinyl]-N-(4-methoxy-2-methylphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.988184
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.853989
• LogD (pH = 7.4): 4.853989
• Log P: 4.853989
• Molar Refractivity: 125.3167 cm^3
• Polarizability: 48.420338 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.87
• LOG S: -6.31
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5