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

• ChemBase ID: 518095
• Molecular Formular: C22H25N5O3
• Molecular Mass: 407.4656
• Monoisotopic Mass: 407.19573969
• SMILES: c1(nc(c2cc(c(cc2)OC)OC)cnn1)N1CC(OCc2ncccc2)CCC1
• Canonical SMILES: COc1cc(ccc1OC)c1cnnc(n1)N1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C22H25N5O3/c1-28-20-9-8-16(12-21(20)29-2)19-13-24-26-22(25-19)27-11-5-7-18(14-27)30-15-17-6-3-4-10-23-17/h3-4,6,8-10,12-13,18H,5,7,11,14-15H2,1-2H3
• InChIKey: MPOMRANHAHCRBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 2.5731509
• LogD (pH = 7.4): 2.5812855
• Log P: 2.5813901
• Molar Refractivity: 114.839 cm^3
• Polarizability: 44.48721 Å^3
• Polar Surface Area: 82.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.55
• LOG S: -4.29
• Polar Surface Area: 82.49 Å^2
• Rotatable Bonds: 5