N-[2-(dimethylamino)ethyl]-2-acetamido-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)acetamide

• ChemBase ID: 396488
• Molecular Formular: C21H33FN4O2
• Molecular Mass: 392.5107232
• Monoisotopic Mass: 392.25875454
• SMILES: N1(Cc2c(F)cccc2)CC(CN(C(=O)CNC(=O)C)CCN(C)C)CCC1
• Canonical SMILES: CN(CCN(C(=O)CNC(=O)C)CC1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C21H33FN4O2/c1-17(27)23-13-21(28)26(12-11-24(2)3)15-18-7-6-10-25(14-18)16-19-8-4-5-9-20(19)22/h4-5,8-9,18H,6-7,10-16H2,1-3H3,(H,23,27)
• InChIKey: IWPLDTNKYLKQEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-2-acetamido-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)acetamide
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-2-acetamido-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)acetamide
• Synonyms: N~2~-acetyl-N~1~-[2-(dimethylamino)ethyl]-N~1~-{[1-(2-fluorobenzyl)-3-piperidinyl]methyl}glycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.258814
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.6484027
• LogD (pH = 7.4): -1.123742
• Log P: 0.72656375
• Molar Refractivity: 110.0812 cm^3
• Polarizability: 42.35127 Å^3
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.16
• LOG S: -0.47
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 8