2-[2-(dimethylamino)-2-(4-fluorophenyl)-N-(1-methylpiperidin-4-yl)acetamido]acetic acid

• ChemBase ID: 343653
• Molecular Formular: C18H26FN3O3
• Molecular Mass: 351.4157432
• Monoisotopic Mass: 351.19581993
• SMILES: C(=O)(N(C1CCN(CC1)C)CC(=O)O)C(c1ccc(cc1)F)N(C)C
• Canonical SMILES: CN(C(C(=O)N(C1CCN(CC1)C)CC(=O)O)c1ccc(cc1)F)C
• InChI: InChI=1S/C18H26FN3O3/c1-20(2)17(13-4-6-14(19)7-5-13)18(25)22(12-16(23)24)15-8-10-21(3)11-9-15/h4-7,15,17H,8-12H2,1-3H3,(H,23,24)
• InChIKey: HFJUUACAOZCVGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(dimethylamino)-2-(4-fluorophenyl)-N-(1-methylpiperidin-4-yl)acetamido]acetic acid
• IUPAC Traditional name: [2-(dimethylamino)-2-(4-fluorophenyl)-N-(1-methylpiperidin-4-yl)acetamido]acetic acid
• Synonyms: N-[(dimethylamino)(4-fluorophenyl)acetyl]-N-(1-methyl-4-piperidinyl)glycine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 3.76689
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.3927574
• LogD (pH = 7.4): -2.0106905
• Log P: -1.967269
• Molar Refractivity: 93.7983 cm^3
• Polarizability: 36.162224 Å^3
• Polar Surface Area: 64.09 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1
• Log P: 2.0
• LOG S: -3.47
• Polar Surface Area: 64.09 Å^2