ethyl 4-{[3-methyl-1-(pyridin-3-yl)butyl]amino}piperidine-1-carboxylate

• ChemBase ID: 858416
• Molecular Formular: C18H29N3O2
• Molecular Mass: 319.44176
• Monoisotopic Mass: 319.22597718
• SMILES: N1(C(=O)OCC)CCC(NC(c2cnccc2)CC(C)C)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(c1cccnc1)CC(C)C
• InChI: InChI=1S/C18H29N3O2/c1-4-23-18(22)21-10-7-16(8-11-21)20-17(12-14(2)3)15-6-5-9-19-13-15/h5-6,9,13-14,16-17,20H,4,7-8,10-12H2,1-3H3
• InChIKey: VAWDVQDRVDGDMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{[3-methyl-1-(pyridin-3-yl)butyl]amino}piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-{[3-methyl-1-(pyridin-3-yl)butyl]amino}piperidine-1-carboxylate
• Synonyms: ethyl 4-[(3-methyl-1-pyridin-3-ylbutyl)amino]piperidine-1-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9824171
• LogD (pH = 7.4): -0.02675544
• Log P: 2.214407
• Molar Refractivity: 91.336 cm^3
• Polarizability: 36.063145 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.62
• LOG S: -1.46
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7