4-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]quinazoline

• ChemBase ID: 856519
• Molecular Formular: C19H24N4
• Molecular Mass: 308.42066
• Monoisotopic Mass: 308.20009679
• SMILES: c1(c2c(ncn1)cccc2)N1CCN(CC2CC=CCC2)CC1
• Canonical SMILES: C1=CCC(CC1)CN1CCN(CC1)c1ncnc2c1cccc2
• InChI: InChI=1S/C19H24N4/c1-2-6-16(7-3-1)14-22-10-12-23(13-11-22)19-17-8-4-5-9-18(17)20-15-21-19/h1-2,4-5,8-9,15-16H,3,6-7,10-14H2
• InChIKey: XGCOJMLOWOHGTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]quinazoline
• IUPAC Traditional name: 4-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]quinazoline
• Synonyms: 4-[4-(3-cyclohexen-1-ylmethyl)-1-piperazinyl]quinazoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5585655
• LogD (pH = 7.4): 2.2474134
• Log P: 3.727045
• Molar Refractivity: 96.4543 cm^3
• Polarizability: 37.330914 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.48
• LOG S: -3.41
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3