N-[(2-chlorophenyl)methyl]-1-ethyl-6-oxo-N-(prop-2-en-1-yl)piperidine-3-carboxamide

• ChemBase ID: 650480
• Molecular Formular: C18H23ClN2O2
• Molecular Mass: 334.84042
• Monoisotopic Mass: 334.14480567
• SMILES: C1(C(=O)N(Cc2c(Cl)cccc2)CC=C)CN(C(=O)CC1)CC
• Canonical SMILES: C=CCN(C(=O)C1CCC(=O)N(C1)CC)Cc1ccccc1Cl
• InChI: InChI=1S/C18H23ClN2O2/c1-3-11-21(12-14-7-5-6-8-16(14)19)18(23)15-9-10-17(22)20(4-2)13-15/h3,5-8,15H,1,4,9-13H2,2H3
• InChIKey: WGHFIUAFFZHAOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chlorophenyl)methyl]-1-ethyl-6-oxo-N-(prop-2-en-1-yl)piperidine-3-carboxamide
• IUPAC Traditional name: N-[(2-chlorophenyl)methyl]-1-ethyl-6-oxo-N-(prop-2-en-1-yl)piperidine-3-carboxamide
• Synonyms: N-allyl-N-(2-chlorobenzyl)-1-ethyl-6-oxopiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.524272
• LogD (pH = 7.4): 2.5242724
• Log P: 2.5242724
• Molar Refractivity: 92.7858 cm^3
• Polarizability: 35.742077 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.17
• LOG S: -4.34
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 6