ethyl 1-[5-(3-methoxyphenyl)-1,2,4-triazin-3-yl]piperidine-4-carboxylate

• ChemBase ID: 533947
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: c1(nc(c2cc(OC)ccc2)cnn1)N1CCC(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)c1nncc(n1)c1cccc(c1)OC
• InChI: InChI=1S/C18H22N4O3/c1-3-25-17(23)13-7-9-22(10-8-13)18-20-16(12-19-21-18)14-5-4-6-15(11-14)24-2/h4-6,11-13H,3,7-10H2,1-2H3
• InChIKey: DDDZWWGTYREFPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[5-(3-methoxyphenyl)-1,2,4-triazin-3-yl]piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-[5-(3-methoxyphenyl)-1,2,4-triazin-3-yl]piperidine-4-carboxylate
• Synonyms: ethyl 1-[5-(3-methoxyphenyl)-1,2,4-triazin-3-yl]-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.3079286
• LogD (pH = 7.4): 2.3080113
• Log P: 2.3080125
• Molar Refractivity: 96.0872 cm^3
• Polarizability: 37.035748 Å^3
• Polar Surface Area: 77.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.56
• LOG S: -4.13
• Polar Surface Area: 77.44 Å^2
• Rotatable Bonds: 3