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

• ChemBase ID: 566247
• Molecular Formular: C22H28N2O3S
• Molecular Mass: 400.53432
• Monoisotopic Mass: 400.18206377
• SMILES: C(=O)(c1c(ccs1)C)N1CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)C(=O)c1sccc1C
• InChI: InChI=1S/C22H28N2O3S/c1-15-10-12-28-21(15)22(26)24-11-4-5-17(14-24)6-9-20(25)23-19-8-7-18(27-3)13-16(19)2/h7-8,10,12-13,17H,4-6,9,11,14H2,1-3H3,(H,23,25)
• InChIKey: ZHHGDLZMRWDZQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methoxy-2-methylphenyl)-3-[1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-(4-methoxy-2-methylphenyl)-3-[1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]propanamide
• Synonyms: N-(4-methoxy-2-methylphenyl)-3-{1-[(3-methyl-2-thienyl)carbonyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.988184
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.2718277
• LogD (pH = 7.4): 4.2718277
• Log P: 4.2718277
• Molar Refractivity: 114.1236 cm^3
• Polarizability: 42.674454 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: 2.99
• LOG S: -5.68
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5