3-{1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]piperidin-3-yl}-N-(2-fluorophenyl)propanamide

• ChemBase ID: 380781
• Molecular Formular: C23H26ClFN2O
• Molecular Mass: 400.9167432
• Monoisotopic Mass: 400.17176936
• SMILES: N1(C/C(=C/c2ccccc2)/Cl)CC(CCC(=O)Nc2c(F)cccc2)CCC1
• Canonical SMILES: Cl/C(=C\c1ccccc1)/CN1CCCC(C1)CCC(=O)Nc1ccccc1F
• InChI: InChI=1S/C23H26ClFN2O/c24-20(15-18-7-2-1-3-8-18)17-27-14-6-9-19(16-27)12-13-23(28)26-22-11-5-4-10-21(22)25/h1-5,7-8,10-11,15,19H,6,9,12-14,16-17H2,(H,26,28)/b20-15-
• InChIKey: HPCXJOYWXBVNGV-HKWRFOASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]piperidin-3-yl}-N-(2-fluorophenyl)propanamide
• IUPAC Traditional name: 3-{1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]piperidin-3-yl}-N-(2-fluorophenyl)propanamide
• Synonyms: 3-{1-[(2Z)-2-chloro-3-phenyl-2-propen-1-yl]-3-piperidinyl}-N-(2-fluorophenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.974423
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1770961
• LogD (pH = 7.4): 4.7944946
• Log P: 5.1225595
• Molar Refractivity: 115.6102 cm^3
• Polarizability: 43.48126 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.92
• LOG S: -5.99
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 7