N-(3-chloro-4-methoxyphenyl)-3-[1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]propanamide

• ChemBase ID: 748457
• Molecular Formular: C21H25ClN2O3S
• Molecular Mass: 420.9528
• Monoisotopic Mass: 420.12744135
• SMILES: C(=O)(c1c(ccs1)C)N1CC(CCC(=O)Nc2cc(c(cc2)OC)Cl)CCC1
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)CCC1CCCN(C1)C(=O)c1sccc1C
• InChI: InChI=1S/C21H25ClN2O3S/c1-14-9-11-28-20(14)21(26)24-10-3-4-15(13-24)5-8-19(25)23-16-6-7-18(27-2)17(22)12-16/h6-7,9,11-12,15H,3-5,8,10,13H2,1-2H3,(H,23,25)
• InChIKey: IIZRGIZOHCWZBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.42627
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.3624506
• LogD (pH = 7.4): 4.3624506
• Log P: 4.3624506
• Molar Refractivity: 113.8872 cm^3
• Polarizability: 42.832848 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: 3.82
• LOG S: -6.06
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5