3-(2-methoxyethyl)-1-[2-(methylamino)pyridine-4-carbonyl]piperidine-3-carboxylic acid

• ChemBase ID: 367044
• Molecular Formular: C16H23N3O4
• Molecular Mass: 321.37152
• Monoisotopic Mass: 321.16885623
• SMILES: N1(C(=O)c2cc(ncc2)NC)CC(C(=O)O)(CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)C(=O)c1ccnc(c1)NC)C(=O)O
• InChI: InChI=1S/C16H23N3O4/c1-17-13-10-12(4-7-18-13)14(20)19-8-3-5-16(11-19,15(21)22)6-9-23-2/h4,7,10H,3,5-6,8-9,11H2,1-2H3,(H,17,18)(H,21,22)
• InChIKey: WSCVVXMOCOTSIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyethyl)-1-[2-(methylamino)pyridine-4-carbonyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-(2-methoxyethyl)-1-[2-(methylamino)pyridine-4-carbonyl]piperidine-3-carboxylic acid
• Synonyms: 3-(2-methoxyethyl)-1-[2-(methylamino)isonicotinoyl]-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8174121
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.100725
• LogD (pH = 7.4): -2.6382968
• Log P: -0.5912484
• Molar Refractivity: 87.29 cm^3
• Polarizability: 32.36509 Å^3
• Polar Surface Area: 91.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.07
• LOG S: -2.91
• Polar Surface Area: 91.76 Å^2
• Rotatable Bonds: 6