3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(5-methylthiophen-2-yl)methyl]benzamide

• ChemBase ID: 360741
• Molecular Formular: C22H26N2O3S
• Molecular Mass: 398.51844
• Monoisotopic Mass: 398.1664137
• SMILES: C(=O)(N1CCC(Oc2cc(C(=O)NCc3sc(cc3)C)ccc2)CC1)C1CC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1cccc(c1)C(=O)NCc1ccc(s1)C)C1CC1
• InChI: InChI=1S/C22H26N2O3S/c1-15-5-8-20(28-15)14-23-21(25)17-3-2-4-19(13-17)27-18-9-11-24(12-10-18)22(26)16-6-7-16/h2-5,8,13,16,18H,6-7,9-12,14H2,1H3,(H,23,25)
• InChIKey: GCVPRUVJFSKNDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.450416
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2066026
• LogD (pH = 7.4): 3.2066028
• Log P: 3.2066028
• Molar Refractivity: 110.1766 cm^3
• Polarizability: 42.02393 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: 2.19
• LOG S: -5.79
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6