3-{1-[(5-acetylthiophen-3-yl)methyl]piperidin-3-yl}-N-[(2-chlorophenyl)methyl]propanamide

• ChemBase ID: 589182
• Molecular Formular: C22H27ClN2O2S
• Molecular Mass: 418.97998
• Monoisotopic Mass: 418.14817679
• SMILES: c1(scc(c1)CN1CC(CCC(=O)NCc2c(Cl)cccc2)CCC1)C(=O)C
• Canonical SMILES: O=C(NCc1ccccc1Cl)CCC1CCCN(C1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C22H27ClN2O2S/c1-16(26)21-11-18(15-28-21)14-25-10-4-5-17(13-25)8-9-22(27)24-12-19-6-2-3-7-20(19)23/h2-3,6-7,11,15,17H,4-5,8-10,12-14H2,1H3,(H,24,27)
• InChIKey: QHNFEBKDOBNEEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(5-acetylthiophen-3-yl)methyl]piperidin-3-yl}-N-[(2-chlorophenyl)methyl]propanamide
• IUPAC Traditional name: 3-{1-[(5-acetylthiophen-3-yl)methyl]piperidin-3-yl}-N-[(2-chlorophenyl)methyl]propanamide
• Synonyms: 3-{1-[(5-acetyl-3-thienyl)methyl]-3-piperidinyl}-N-(2-chlorobenzyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.520288
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9542183
• LogD (pH = 7.4): 3.5782764
• Log P: 3.9146574
• Molar Refractivity: 115.5107 cm^3
• Polarizability: 44.613457 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.87
• LOG S: -4.67
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 8