N-[(2-chlorophenyl)methyl]-3-[1-(3-phenylprop-2-ynoyl)piperidin-3-yl]propanamide

• ChemBase ID: 526499
• Molecular Formular: C24H25ClN2O2
• Molecular Mass: 408.9205
• Monoisotopic Mass: 408.16045573
• SMILES: C(#Cc1ccccc1)C(=O)N1CC(CCC(=O)NCc2c(Cl)cccc2)CCC1
• Canonical SMILES: O=C(NCc1ccccc1Cl)CCC1CCCN(C1)C(=O)C#Cc1ccccc1
• InChI: InChI=1S/C24H25ClN2O2/c25-22-11-5-4-10-21(22)17-26-23(28)14-12-20-9-6-16-27(18-20)24(29)15-13-19-7-2-1-3-8-19/h1-5,7-8,10-11,20H,6,9,12,14,16-18H2,(H,26,28)
• InChIKey: VTWZIZWYONXKQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chlorophenyl)methyl]-3-[1-(3-phenylprop-2-ynoyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-[(2-chlorophenyl)methyl]-3-[1-(3-phenylprop-2-ynoyl)piperidin-3-yl]propanamide
• Synonyms: N-(2-chlorobenzyl)-3-[1-(3-phenyl-2-propynoyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.54302
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.3220987
• LogD (pH = 7.4): 4.322099
• Log P: 4.322099
• Molar Refractivity: 113.6812 cm^3
• Polarizability: 44.463337 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: 3.93
• LOG S: -6.72
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 7