N-[(3-chlorophenyl)methyl]-3-[1-(2-phenylethyl)piperidin-4-yl]propanamide

• ChemBase ID: 699433
• Molecular Formular: C23H29ClN2O
• Molecular Mass: 384.94216
• Monoisotopic Mass: 384.19684124
• SMILES: N1(CCc2ccccc2)CCC(CCC(=O)NCc2cc(Cl)ccc2)CC1
• Canonical SMILES: O=C(NCc1cccc(c1)Cl)CCC1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C23H29ClN2O/c24-22-8-4-7-21(17-22)18-25-23(27)10-9-20-12-15-26(16-13-20)14-11-19-5-2-1-3-6-19/h1-8,17,20H,9-16,18H2,(H,25,27)
• InChIKey: GRUFUAUVWVXKGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-chlorophenyl)methyl]-3-[1-(2-phenylethyl)piperidin-4-yl]propanamide
• IUPAC Traditional name: N-[(3-chlorophenyl)methyl]-3-[1-(2-phenylethyl)piperidin-4-yl]propanamide
• Synonyms: N-(3-chlorobenzyl)-3-[1-(2-phenylethyl)-4-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.094785
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2412394
• LogD (pH = 7.4): 2.4252467
• Log P: 4.6548357
• Molar Refractivity: 113.05 cm^3
• Polarizability: 43.97788 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.8
• LOG S: -5.37
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 8