ethyl 4-[(4-chloropyridin-2-yl)amino]piperidine-1-carboxylate

• ChemBase ID: 4957
• Molecular Formular: C13H18ClN3O2
• Molecular Mass: 283.75392
• Monoisotopic Mass: 283.10875451
• SMILES: Clc1ccnc(c1)NC1CCN(CC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)N1CCC(CC1)Nc1nccc(c1)Cl
• InChI: InChI=1S/C13H18ClN3O2/c1-2-19-13(18)17-7-4-11(5-8-17)16-12-9-10(14)3-6-15-12/h3,6,9,11H,2,4-5,7-8H2,1H3,(H,15,16)
• InChIKey: YQEYLCGMINXDBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[(4-chloropyridin-2-yl)amino]piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-[(4-chloropyridin-2-yl)amino]piperidine-1-carboxylate
• Synonyms: ETHYL 4-[(4-CHLOROPYRIDIN-2-YL)AMINO]PIPERIDINE-1-CARBOXYLATE

Database IDs

• PubChem SID: 160968389; 99443777
• PubChem CID: 24894151

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.390639
• LogD (pH = 7.4): 1.6519262
• Log P: 1.6566533
• Molar Refractivity: 75.3077 cm^3
• Polarizability: 28.397425 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.89
• LOG S: -3.32
• Solubility (Water): 1.37e-01 g/l

DETAILS

DrugBank - DB07306

Drug information: experimental