3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-(4-methoxyphenyl)-1,2,4-triazine

• ChemBase ID: 580218
• Molecular Formular: C22H23N5O3
• Molecular Mass: 405.44972
• Monoisotopic Mass: 405.18008962
• SMILES: c1(nc(c2ccc(cc2)OC)cnn1)N1CCN(Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: COc1ccc(cc1)c1cnnc(n1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H23N5O3/c1-28-18-5-3-17(4-6-18)19-13-23-25-22(24-19)27-10-8-26(9-11-27)14-16-2-7-20-21(12-16)30-15-29-20/h2-7,12-13H,8-11,14-15H2,1H3
• InChIKey: RVYOXMVCTPAPQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-(4-methoxyphenyl)-1,2,4-triazine
• IUPAC Traditional name: 3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-(4-methoxyphenyl)-1,2,4-triazine
• Synonyms: 3-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-5-(4-methoxyphenyl)-1,2,4-triazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 1.5350196
• LogD (pH = 7.4): 2.8130617
• Log P: 2.927026
• Molar Refractivity: 114.6172 cm^3
• Polarizability: 44.322258 Å^3
• Polar Surface Area: 72.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.55
• LOG S: -2.23
• Polar Surface Area: 72.84 Å^2
• Rotatable Bonds: 4