ethyl 4-{[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]amino}piperidine-1-carboxylate

• ChemBase ID: 333894
• Molecular Formular: C17H29N5O2
• Molecular Mass: 335.44446
• Monoisotopic Mass: 335.23212519
• SMILES: n1(c(nnc1)CNC1CCN(C(=O)OCC)CC1)C1CCCCC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NCc1nncn1C1CCCCC1
• InChI: InChI=1S/C17H29N5O2/c1-2-24-17(23)21-10-8-14(9-11-21)18-12-16-20-19-13-22(16)15-6-4-3-5-7-15/h13-15,18H,2-12H2,1H3
• InChIKey: BIHWVPPVXPIZOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]amino}piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-{[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]amino}piperidine-1-carboxylate
• Synonyms: ethyl 4-{[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]amino}piperidine-1-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4800221
• LogD (pH = 7.4): 0.23094173
• Log P: 0.77858555
• Molar Refractivity: 93.8094 cm^3
• Polarizability: 35.795082 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.0
• LOG S: -1.5
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6