N-[2-(dimethylamino)ethyl]-3-{1-[(2E)-3-phenylprop-2-en-1-yl]piperidin-4-yl}propanamide

• ChemBase ID: 455701
• Molecular Formular: C21H33N3O
• Molecular Mass: 343.50622
• Monoisotopic Mass: 343.26236269
• SMILES: N1(CCC(CCC(=O)NCCN(C)C)CC1)C/C=C/c1ccccc1
• Canonical SMILES: CN(CCNC(=O)CCC1CCN(CC1)C/C=C/c1ccccc1)C
• InChI: InChI=1S/C21H33N3O/c1-23(2)18-14-22-21(25)11-10-20-12-16-24(17-13-20)15-6-9-19-7-4-3-5-8-19/h3-9,20H,10-18H2,1-2H3,(H,22,25)/b9-6+
• InChIKey: LKAWDWZXBHYGSA-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-3-{1-[(2E)-3-phenylprop-2-en-1-yl]piperidin-4-yl}propanamide
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-3-{1-[(2E)-3-phenylprop-2-en-1-yl]piperidin-4-yl}propanamide
• Synonyms: N-[2-(dimethylamino)ethyl]-3-{1-[(2E)-3-phenyl-2-propen-1-yl]-4-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.248423
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.3474388
• LogD (pH = 7.4): 0.05340991
• Log P: 2.666217
• Molar Refractivity: 107.2153 cm^3
• Polarizability: 41.354618 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.98
• LOG S: -2.74
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 8