3-[2-(1-ethylpiperidin-4-yl)acetamido]-3-(naphthalen-1-yl)propanoic acid

• ChemBase ID: 525363
• Molecular Formular: C22H28N2O3
• Molecular Mass: 368.46932
• Monoisotopic Mass: 368.20999277
• SMILES: C(CC(=O)O)(c1c2c(ccc1)cccc2)NC(=O)CC1CCN(CC1)CC
• Canonical SMILES: CCN1CCC(CC1)CC(=O)NC(c1cccc2c1cccc2)CC(=O)O
• InChI: InChI=1S/C22H28N2O3/c1-2-24-12-10-16(11-13-24)14-21(25)23-20(15-22(26)27)19-9-5-7-17-6-3-4-8-18(17)19/h3-9,16,20H,2,10-15H2,1H3,(H,23,25)(H,26,27)
• InChIKey: LJRHURHDOGSPKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(1-ethylpiperidin-4-yl)acetamido]-3-(naphthalen-1-yl)propanoic acid
• IUPAC Traditional name: 3-[2-(1-ethylpiperidin-4-yl)acetamido]-3-(naphthalen-1-yl)propanoic acid
• Synonyms: 3-{[(1-ethyl-4-piperidinyl)acetyl]amino}-3-(1-naphthyl)propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.3645205
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.03742149
• LogD (pH = 7.4): -0.02034779
• Log P: -0.016013449
• Molar Refractivity: 105.9296 cm^3
• Polarizability: 42.452526 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.2
• LOG S: -4.62
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 7