4-(methylsulfanyl)-2-[2-(4-phenylpiperidin-1-yl)acetamido]butanoic acid

• ChemBase ID: 726984
• Molecular Formular: C18H26N2O3S
• Molecular Mass: 350.47564
• Monoisotopic Mass: 350.1664137
• SMILES: C(=O)(NC(C(=O)O)CCSC)CN1CCC(CC1)c1ccccc1
• Canonical SMILES: CSCCC(C(=O)O)NC(=O)CN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C18H26N2O3S/c1-24-12-9-16(18(22)23)19-17(21)13-20-10-7-15(8-11-20)14-5-3-2-4-6-14/h2-6,15-16H,7-13H2,1H3,(H,19,21)(H,22,23)
• InChIKey: ZEXVYOWFIIIEQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methylsulfanyl)-2-[2-(4-phenylpiperidin-1-yl)acetamido]butanoic acid
• IUPAC Traditional name: 4-(methylsulfanyl)-2-[2-(4-phenylpiperidin-1-yl)acetamido]butanoic acid
• Synonyms: N-[(4-phenyl-1-piperidinyl)acetyl]methionine

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): -0.837176
• Log P: -0.64745516
• Molar Refractivity: 97.2444 cm^3
• Polarizability: 37.931057 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 3.6823487
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.64360005

供应商提供(Chembridge)

• Log P: 2.95
• LOG S: -4.28
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 8
• H Acceptors: 4
• H Donor: 2