2-[2-(1-ethylpiperidin-4-yl)-N-methylacetamido]-2-(pyridin-3-yl)acetic acid

• ChemBase ID: 709205
• Molecular Formular: C17H25N3O3
• Molecular Mass: 319.3987
• Monoisotopic Mass: 319.18959168
• SMILES: C(=O)(N(C(C(=O)O)c1cnccc1)C)CC1CCN(CC1)CC
• Canonical SMILES: CCN1CCC(CC1)CC(=O)N(C(c1cccnc1)C(=O)O)C
• InChI: InChI=1S/C17H25N3O3/c1-3-20-9-6-13(7-10-20)11-15(21)19(2)16(17(22)23)14-5-4-8-18-12-14/h4-5,8,12-13,16H,3,6-7,9-11H2,1-2H3,(H,22,23)
• InChIKey: RLJISIAIPZJGIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(1-ethylpiperidin-4-yl)-N-methylacetamido]-2-(pyridin-3-yl)acetic acid
• IUPAC Traditional name: [2-(1-ethylpiperidin-4-yl)-N-methylacetamido](pyridin-3-yl)acetic acid
• Synonyms: [[(1-ethyl-4-piperidinyl)acetyl](methyl)amino](3-pyridinyl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2106853
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.1566715
• LogD (pH = 7.4): -2.0928755
• Log P: -2.0895708
• Molar Refractivity: 87.5949 cm^3
• Polarizability: 34.054276 Å^3
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.91
• LOG S: -1.01
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 6