N-({1-[(2E)-3-(5-chloro-2-hydroxyphenyl)-2-methylprop-2-en-1-yl]piperidin-3-yl}methyl)acetamide

• ChemBase ID: 817106
• Molecular Formular: C18H25ClN2O2
• Molecular Mass: 336.8563
• Monoisotopic Mass: 336.16045573
• SMILES: c1(/C=C(/CN2CC(CNC(=O)C)CCC2)\C)c(ccc(c1)Cl)O
• Canonical SMILES: CC(=O)NCC1CCCN(C1)C/C(=C/c1cc(Cl)ccc1O)/C
• InChI: InChI=1S/C18H25ClN2O2/c1-13(8-16-9-17(19)5-6-18(16)23)11-21-7-3-4-15(12-21)10-20-14(2)22/h5-6,8-9,15,23H,3-4,7,10-12H2,1-2H3,(H,20,22)/b13-8+
• InChIKey: UQKIELUHHFEOCQ-MDWZMJQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2E)-3-(5-chloro-2-hydroxyphenyl)-2-methylprop-2-en-1-yl]piperidin-3-yl}methyl)acetamide
• IUPAC Traditional name: N-({1-[(2E)-3-(5-chloro-2-hydroxyphenyl)-2-methylprop-2-en-1-yl]piperidin-3-yl}methyl)acetamide
• Synonyms: N-({1-[(2E)-3-(5-chloro-2-hydroxyphenyl)-2-methylprop-2-en-1-yl]piperidin-3-yl}methyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.942531
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.15504152
• LogD (pH = 7.4): 1.5955833
• Log P: 2.101397
• Molar Refractivity: 95.5318 cm^3
• Polarizability: 36.726368 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.45
• LOG S: -4.02
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5