N-[2-(2-chlorophenyl)ethyl]-3-(1-methylpiperidin-2-yl)propanamide

• ChemBase ID: 839663
• Molecular Formular: C17H25ClN2O
• Molecular Mass: 308.8462
• Monoisotopic Mass: 308.16554111
• SMILES: N1(C(CCC(=O)NCCc2c(Cl)cccc2)CCCC1)C
• Canonical SMILES: O=C(CCC1CCCCN1C)NCCc1ccccc1Cl
• InChI: InChI=1S/C17H25ClN2O/c1-20-13-5-4-7-15(20)9-10-17(21)19-12-11-14-6-2-3-8-16(14)18/h2-3,6,8,15H,4-5,7,9-13H2,1H3,(H,19,21)
• InChIKey: BBHKIHRSGSZAOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-chlorophenyl)ethyl]-3-(1-methylpiperidin-2-yl)propanamide
• IUPAC Traditional name: N-[2-(2-chlorophenyl)ethyl]-3-(1-methylpiperidin-2-yl)propanamide
• Synonyms: N-[2-(2-chlorophenyl)ethyl]-3-(1-methyl-2-piperidinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.342577
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.24982972
• LogD (pH = 7.4): 1.0273316
• Log P: 3.1378725
• Molar Refractivity: 88.2306 cm^3
• Polarizability: 34.45268 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.08
• LOG S: -4.08
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6