3-(2-methoxyethyl)-1-{2-[methyl(pyridin-3-ylmethyl)amino]acetyl}piperidine-3-carboxylic acid

• ChemBase ID: 648067
• Molecular Formular: C18H27N3O4
• Molecular Mass: 349.42468
• Monoisotopic Mass: 349.20015636
• SMILES: C1(C(=O)O)(CN(C(=O)CN(Cc2cnccc2)C)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)C(=O)CN(Cc1cccnc1)C)C(=O)O
• InChI: InChI=1S/C18H27N3O4/c1-20(12-15-5-3-8-19-11-15)13-16(22)21-9-4-6-18(14-21,17(23)24)7-10-25-2/h3,5,8,11H,4,6-7,9-10,12-14H2,1-2H3,(H,23,24)
• InChIKey: GTHIOXCCTHTYSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyethyl)-1-{2-[methyl(pyridin-3-ylmethyl)amino]acetyl}piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-(2-methoxyethyl)-1-{2-[methyl(pyridin-3-ylmethyl)amino]acetyl}piperidine-3-carboxylic acid
• Synonyms: 3-(2-methoxyethyl)-1-[N-methyl-N-(3-pyridinylmethyl)glycyl]-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 82.97 Å^2
• Rotatable Bonds: 8
• H Acceptors: 6
• H Donor: 1
• Log P: 0.51
• LOG S: -0.88

JChem

• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 3.9692597
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.2396436
• LogD (pH = 7.4): -2.8126767
• Log P: -2.2475393
• Molar Refractivity: 94.1538 cm^3
• Polarizability: 36.607674 Å^3
• Polar Surface Area: 82.97 Å^2