2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxy-N-[1-(thiophen-3-yl)propan-2-yl]benzamide

• ChemBase ID: 317233
• Molecular Formular: C24H30N2O4S
• Molecular Mass: 442.571
• Monoisotopic Mass: 442.19262845
• SMILES: c1(C(=O)NC(Cc2cscc2)C)c(OC2CCN(C(=O)C3CC3)CC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)NC(Cc1cscc1)C)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C24H30N2O4S/c1-16(13-17-9-12-31-15-17)25-23(27)21-14-20(29-2)5-6-22(21)30-19-7-10-26(11-8-19)24(28)18-3-4-18/h5-6,9,12,14-16,18-19H,3-4,7-8,10-11,13H2,1-2H3,(H,25,27)
• InChIKey: AGCAIFYZENEUNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -5.41
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 1
• Log P: 2.08

JChem

• Molar Refractivity: 120.9732 cm^3
• Polarizability: 46.47324 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 13.834764
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9758673
• LogD (pH = 7.4): 2.9758675
• Log P: 2.9758677