(2E)-N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-2-methylbut-2-enamide

• ChemBase ID: 499548
• Molecular Formular: C17H23ClN2O
• Molecular Mass: 306.83032
• Monoisotopic Mass: 306.14989105
• SMILES: C(=O)(NC1CN(Cc2ccc(Cl)cc2)CCC1)/C(=C/C)/C
• Canonical SMILES: C/C=C(/C(=O)NC1CCCN(C1)Cc1ccc(cc1)Cl)\C
• InChI: InChI=1S/C17H23ClN2O/c1-3-13(2)17(21)19-16-5-4-10-20(12-16)11-14-6-8-15(18)9-7-14/h3,6-9,16H,4-5,10-12H2,1-2H3,(H,19,21)/b13-3+
• InChIKey: KXDGZTRRAIBVGZ-QLKAYGNNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-2-methylbut-2-enamide
• IUPAC Traditional name: (2E)-N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-2-methylbut-2-enamide
• Synonyms: (2E)-N-[1-(4-chlorobenzyl)-3-piperidinyl]-2-methyl-2-butenamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.0871105
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8104384
• LogD (pH = 7.4): 3.318953
• Log P: 3.544593
• Molar Refractivity: 88.6886 cm^3
• Polarizability: 34.207077 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.79
• LOG S: -4.06
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4