ethyl 4-{[1-(3-methylpyridin-2-yl)propan-2-yl]amino}piperidine-1-carboxylate

• ChemBase ID: 862991
• Molecular Formular: C17H27N3O2
• Molecular Mass: 305.41518
• Monoisotopic Mass: 305.21032712
• SMILES: N1(C(=O)OCC)CCC(NC(Cc2ncccc2C)C)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(Cc1ncccc1C)C
• InChI: InChI=1S/C17H27N3O2/c1-4-22-17(21)20-10-7-15(8-11-20)19-14(3)12-16-13(2)6-5-9-18-16/h5-6,9,14-15,19H,4,7-8,10-12H2,1-3H3
• InChIKey: ZVJVFDBYYNMTFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{[1-(3-methylpyridin-2-yl)propan-2-yl]amino}piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-{[1-(3-methylpyridin-2-yl)propan-2-yl]amino}piperidine-1-carboxylate
• Synonyms: ethyl 4-{[1-methyl-2-(3-methylpyridin-2-yl)ethyl]amino}piperidine-1-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4556589
• LogD (pH = 7.4): -0.70807374
• Log P: 1.7922028
• Molar Refractivity: 86.8808 cm^3
• Polarizability: 34.071804 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.68
• LOG S: -0.55
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6