N-[(3-methoxyphenyl)methyl]-3-[1-(thiophene-3-carbonyl)piperidin-3-yl]propanamide

• ChemBase ID: 840703
• Molecular Formular: C21H26N2O3S
• Molecular Mass: 386.50774
• Monoisotopic Mass: 386.1664137
• SMILES: C(=O)(N1CC(CCC(=O)NCc2cc(OC)ccc2)CCC1)c1cscc1
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)C(=O)c1cscc1
• InChI: InChI=1S/C21H26N2O3S/c1-26-19-6-2-4-17(12-19)13-22-20(24)8-7-16-5-3-10-23(14-16)21(25)18-9-11-27-15-18/h2,4,6,9,11-12,15-16H,3,5,7-8,10,13-14H2,1H3,(H,22,24)
• InChIKey: OYOMIYGIIBFWFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-methoxyphenyl)methyl]-3-[1-(thiophene-3-carbonyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-[(3-methoxyphenyl)methyl]-3-[1-(thiophene-3-carbonyl)piperidin-3-yl]propanamide
• Synonyms: N-(3-methoxybenzyl)-3-[1-(3-thienylcarbonyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.196472
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.81945
• LogD (pH = 7.4): 2.81945
• Log P: 2.8194501
• Molar Refractivity: 107.3113 cm^3
• Polarizability: 40.99804 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.27
• LOG S: -4.8
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6