N-(1-phenylethyl)-3-{[2-(pyridin-2-yl)ethyl]amino}propanamide

• ChemBase ID: 861800
• Molecular Formular: C18H23N3O
• Molecular Mass: 297.39472
• Monoisotopic Mass: 297.18411237
• SMILES: N(C(=O)CCNCCc1ncccc1)C(c1ccccc1)C
• Canonical SMILES: O=C(NC(c1ccccc1)C)CCNCCc1ccccn1
• InChI: InChI=1S/C18H23N3O/c1-15(16-7-3-2-4-8-16)21-18(22)11-14-19-13-10-17-9-5-6-12-20-17/h2-9,12,15,19H,10-11,13-14H2,1H3,(H,21,22)
• InChIKey: DKOGGYZKYXNJDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-phenylethyl)-3-{[2-(pyridin-2-yl)ethyl]amino}propanamide
• IUPAC Traditional name: N-(1-phenylethyl)-3-{[2-(pyridin-2-yl)ethyl]amino}propanamide
• Synonyms: N-(1-phenylethyl)-3-[(2-pyridin-2-ylethyl)amino]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.499838
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2122431
• LogD (pH = 7.4): 0.13631386
• Log P: 1.9051845
• Molar Refractivity: 87.8606 cm^3
• Polarizability: 34.58543 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.79
• LOG S: -1.6
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 8