2-(2,6-dimethoxypyridin-3-yl)-2-{methyl[2-(piperidin-1-yl)ethyl]amino}acetic acid

• ChemBase ID: 697779
• Molecular Formular: C17H27N3O4
• Molecular Mass: 337.41398
• Monoisotopic Mass: 337.20015636
• SMILES: c1(c(nc(cc1)OC)OC)C(C(=O)O)N(CCN1CCCCC1)C
• Canonical SMILES: COc1nc(OC)ccc1C(C(=O)O)N(CCN1CCCCC1)C
• InChI: InChI=1S/C17H27N3O4/c1-19(11-12-20-9-5-4-6-10-20)15(17(21)22)13-7-8-14(23-2)18-16(13)24-3/h7-8,15H,4-6,9-12H2,1-3H3,(H,21,22)
• InChIKey: LNOBDPLEVPXDIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,6-dimethoxypyridin-3-yl)-2-{methyl[2-(piperidin-1-yl)ethyl]amino}acetic acid
• IUPAC Traditional name: (2,6-dimethoxypyridin-3-yl)({methyl[2-(piperidin-1-yl)ethyl]amino})acetic acid
• Synonyms: (2,6-dimethoxypyridin-3-yl)[methyl(2-piperidin-1-ylethyl)amino]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.0433874
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.6806493
• LogD (pH = 7.4): -0.61073893
• Log P: -0.606445
• Molar Refractivity: 91.9882 cm^3
• Polarizability: 35.741394 Å^3
• Polar Surface Area: 75.13 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.87
• LOG S: -6.18
• Polar Surface Area: 75.13 Å^2
• Rotatable Bonds: 8