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

• ChemBase ID: 445174
• Molecular Formular: C21H25ClN2O2S
• Molecular Mass: 404.9534
• Monoisotopic Mass: 404.13252673
• SMILES: N1(C(=O)Cc2cscc2)CC(CCC(=O)NCc2c(Cl)cccc2)CCC1
• Canonical SMILES: O=C(NCc1ccccc1Cl)CCC1CCCN(C1)C(=O)Cc1ccsc1
• InChI: InChI=1S/C21H25ClN2O2S/c22-19-6-2-1-5-18(19)13-23-20(25)8-7-16-4-3-10-24(14-16)21(26)12-17-9-11-27-15-17/h1-2,5-6,9,11,15-16H,3-4,7-8,10,12-14H2,(H,23,25)
• InChIKey: CRPSROKMWXYAKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.766687
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5613313
• LogD (pH = 7.4): 3.5613313
• Log P: 3.5613313
• Molar Refractivity: 109.7043 cm^3
• Polarizability: 42.395264 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.85
• LOG S: -5.31
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 7