4-(2-methoxyphenoxy)-1-[3-(methylcarbamoyl)pyridin-2-yl]piperidine-4-carboxylic acid

• ChemBase ID: 660789
• Molecular Formular: C20H23N3O5
• Molecular Mass: 385.41372
• Monoisotopic Mass: 385.16377085
• SMILES: c1(c(C(=O)NC)cccn1)N1CCC(C(=O)O)(Oc2c(OC)cccc2)CC1
• Canonical SMILES: CNC(=O)c1cccnc1N1CCC(CC1)(Oc1ccccc1OC)C(=O)O
• InChI: InChI=1S/C20H23N3O5/c1-21-18(24)14-6-5-11-22-17(14)23-12-9-20(10-13-23,19(25)26)28-16-8-4-3-7-15(16)27-2/h3-8,11H,9-10,12-13H2,1-2H3,(H,21,24)(H,25,26)
• InChIKey: CZNUMHYZBIYUPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methoxyphenoxy)-1-[3-(methylcarbamoyl)pyridin-2-yl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(2-methoxyphenoxy)-1-[3-(methylcarbamoyl)pyridin-2-yl]piperidine-4-carboxylic acid
• Synonyms: 4-(2-methoxyphenoxy)-1-{3-[(methylamino)carbonyl]pyridin-2-yl}piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.242379
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.2760241
• LogD (pH = 7.4): -1.600059
• Log P: 0.21225238
• Molar Refractivity: 103.1901 cm^3
• Polarizability: 38.929295 Å^3
• Polar Surface Area: 100.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.27
• LOG S: -3.09
• Polar Surface Area: 100.99 Å^2
• Rotatable Bonds: 6