4-(4-chlorophenoxy)-1-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperidine

• ChemBase ID: 409062
• Molecular Formular: C15H19ClN4O
• Molecular Mass: 306.79056
• Monoisotopic Mass: 306.12473893
• SMILES: n1cnn(c1)CCN1CCC(Oc2ccc(Cl)cc2)CC1
• Canonical SMILES: Clc1ccc(cc1)OC1CCN(CC1)CCn1ncnc1
• InChI: InChI=1S/C15H19ClN4O/c16-13-1-3-14(4-2-13)21-15-5-7-19(8-6-15)9-10-20-12-17-11-18-20/h1-4,11-12,15H,5-10H2
• InChIKey: BEKXYQUYGPCLDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenoxy)-1-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperidine
• IUPAC Traditional name: 4-(4-chlorophenoxy)-1-[2-(1,2,4-triazol-1-yl)ethyl]piperidine
• Synonyms: 4-(4-chlorophenoxy)-1-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.5185729
• LogD (pH = 7.4): 1.2498053
• Log P: 1.9894867
• Molar Refractivity: 94.9436 cm^3
• Polarizability: 32.004482 Å^3
• Polar Surface Area: 43.18 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: 2.46
• LOG S: -2.34
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 5