1-[(2,2-dimethyloxan-4-yl)methyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

• ChemBase ID: 720620
• Molecular Formular: C16H29N5O
• Molecular Mass: 307.43436
• Monoisotopic Mass: 307.23721057
• SMILES: n1cnn(c1)CCN1CCN(CC2CC(OCC2)(C)C)CC1
• Canonical SMILES: CC1(C)OCCC(C1)CN1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C16H29N5O/c1-16(2)11-15(3-10-22-16)12-20-6-4-19(5-7-20)8-9-21-14-17-13-18-21/h13-15H,3-12H2,1-2H3
• InChIKey: DSBMXJWXZKJDMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,2-dimethyloxan-4-yl)methyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine
• IUPAC Traditional name: 1-[(2,2-dimethyloxan-4-yl)methyl]-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
• Synonyms: 1-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)methyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.5598702
• LogD (pH = 7.4): -1.0277294
• Log P: 0.69928885
• Molar Refractivity: 100.5552 cm^3
• Polarizability: 34.244076 Å^3
• Polar Surface Area: 46.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.09
• LOG S: -0.51
• Polar Surface Area: 46.42 Å^2
• Rotatable Bonds: 5