4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}-N-[(5-methylthiophen-2-yl)methyl]benzamide

• ChemBase ID: 419903
• Molecular Formular: C22H28N2O4S
• Molecular Mass: 416.53372
• Monoisotopic Mass: 416.17697839
• SMILES: N1(C(=O)CCOC)CCC(CC1)Oc1ccc(C(=O)NCc2sc(cc2)C)cc1
• Canonical SMILES: COCCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)NCc1ccc(s1)C
• InChI: InChI=1S/C22H28N2O4S/c1-16-3-8-20(29-16)15-23-22(26)17-4-6-18(7-5-17)28-19-9-12-24(13-10-19)21(25)11-14-27-2/h3-8,19H,9-15H2,1-2H3,(H,23,26)
• InChIKey: IPBYXSXGGFIHRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}-N-[(5-methylthiophen-2-yl)methyl]benzamide
• IUPAC Traditional name: 4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}-N-[(5-methylthiophen-2-yl)methyl]benzamide
• Synonyms: 4-{[1-(3-methoxypropanoyl)-4-piperidinyl]oxy}-N-[(5-methyl-2-thienyl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.912164
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4896977
• LogD (pH = 7.4): 2.489698
• Log P: 2.489698
• Molar Refractivity: 113.9302 cm^3
• Polarizability: 43.458557 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.36
• LOG S: -5.26
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7