3-[4-(pyridin-4-yl)piperidin-1-yl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazine

• ChemBase ID: 604825
• Molecular Formular: C22H25N5O3
• Molecular Mass: 407.4656
• Monoisotopic Mass: 407.19573969
• SMILES: c1(nc(c2cc(c(c(c2)OC)OC)OC)cnn1)N1CCC(CC1)c1ccncc1
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1cnnc(n1)N1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C22H25N5O3/c1-28-19-12-17(13-20(29-2)21(19)30-3)18-14-24-26-22(25-18)27-10-6-16(7-11-27)15-4-8-23-9-5-15/h4-5,8-9,12-14,16H,6-7,10-11H2,1-3H3
• InChIKey: PQVZWKCRDXCVQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(pyridin-4-yl)piperidin-1-yl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazine
• IUPAC Traditional name: 3-[4-(pyridin-4-yl)piperidin-1-yl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazine
• Synonyms: 3-[4-(4-pyridinyl)-1-piperidinyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 2.1821585
• LogD (pH = 7.4): 2.4646451
• Log P: 2.470374
• Molar Refractivity: 115.7427 cm^3
• Polarizability: 44.39911 Å^3
• Polar Surface Area: 82.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.52
• LOG S: -4.67
• Polar Surface Area: 82.49 Å^2
• Rotatable Bonds: 3