1-(cyclohex-3-en-1-ylmethyl)-4-(pyridin-3-yl)piperazine

• ChemBase ID: 484246
• Molecular Formular: C16H23N3
• Molecular Mass: 257.37392
• Monoisotopic Mass: 257.18919775
• SMILES: N1(c2cnccc2)CCN(CC2CC=CCC2)CC1
• Canonical SMILES: C1=CCC(CC1)CN1CCN(CC1)c1cccnc1
• InChI: InChI=1S/C16H23N3/c1-2-5-15(6-3-1)14-18-9-11-19(12-10-18)16-7-4-8-17-13-16/h1-2,4,7-8,13,15H,3,5-6,9-12,14H2
• InChIKey: INTQYLJARLLPAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclohex-3-en-1-ylmethyl)-4-(pyridin-3-yl)piperazine
• IUPAC Traditional name: 1-(cyclohex-3-en-1-ylmethyl)-4-(pyridin-3-yl)piperazine
• Synonyms: 1-(3-cyclohexen-1-ylmethyl)-4-(3-pyridinyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.79994357
• LogD (pH = 7.4): 0.9934459
• Log P: 2.4630985
• Molar Refractivity: 81.2414 cm^3
• Polarizability: 30.677952 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.95
• LOG S: -2.59
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 3