4-acetamido-N-[(1-ethylpiperidin-3-yl)methyl]-2-methylbenzamide

• ChemBase ID: 387081
• Molecular Formular: C18H27N3O2
• Molecular Mass: 317.42588
• Monoisotopic Mass: 317.21032712
• SMILES: C(=O)(c1c(cc(NC(=O)C)cc1)C)NCC1CN(CCC1)CC
• Canonical SMILES: CCN1CCCC(C1)CNC(=O)c1ccc(cc1C)NC(=O)C
• InChI: InChI=1S/C18H27N3O2/c1-4-21-9-5-6-15(12-21)11-19-18(23)17-8-7-16(10-13(17)2)20-14(3)22/h7-8,10,15H,4-6,9,11-12H2,1-3H3,(H,19,23)(H,20,22)
• InChIKey: LHSBIOKGYGPWKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetamido-N-[(1-ethylpiperidin-3-yl)methyl]-2-methylbenzamide
• IUPAC Traditional name: 4-acetamido-N-[(1-ethylpiperidin-3-yl)methyl]-2-methylbenzamide
• Synonyms: 4-(acetylamino)-N-[(1-ethylpiperidin-3-yl)methyl]-2-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.75961
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6024929
• LogD (pH = 7.4): -0.109986976
• Log P: 1.6844655
• Molar Refractivity: 94.8562 cm^3
• Polarizability: 35.332947 Å^3
• Polar Surface Area: 61.44 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: 1.98
• LOG S: -3.21
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5