3-acetamido-N-[1-(2-phenylethyl)piperidin-3-yl]propanamide

• ChemBase ID: 835545
• Molecular Formular: C18H27N3O2
• Molecular Mass: 317.42588
• Monoisotopic Mass: 317.21032712
• SMILES: N1(CC(NC(=O)CCNC(=O)C)CCC1)CCc1ccccc1
• Canonical SMILES: O=C(NC1CCCN(C1)CCc1ccccc1)CCNC(=O)C
• InChI: InChI=1S/C18H27N3O2/c1-15(22)19-11-9-18(23)20-17-8-5-12-21(14-17)13-10-16-6-3-2-4-7-16/h2-4,6-7,17H,5,8-14H2,1H3,(H,19,22)(H,20,23)
• InChIKey: YVFFFOVIQFNNMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetamido-N-[1-(2-phenylethyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: 3-acetamido-N-[1-(2-phenylethyl)piperidin-3-yl]propanamide
• Synonyms: N~3~-acetyl-N~1~-[1-(2-phenylethyl)-3-piperidinyl]-beta-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.639931
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0288947
• LogD (pH = 7.4): -0.2729708
• Log P: 0.8224606
• Molar Refractivity: 91.4634 cm^3
• Polarizability: 35.563538 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.71
• LOG S: -2.26
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 7