{1-[5-(2,4-dimethoxyphenyl)-1,2,4-triazin-3-yl]piperidin-4-yl}(pyridin-2-yl)methanol

• ChemBase ID: 624969
• Molecular Formular: C22H25N5O3
• Molecular Mass: 407.4656
• Monoisotopic Mass: 407.19573969
• SMILES: c1(nc(c2c(cc(cc2)OC)OC)cnn1)N1CCC(C(c2ncccc2)O)CC1
• Canonical SMILES: COc1cc(OC)ccc1c1cnnc(n1)N1CCC(CC1)C(c1ccccn1)O
• InChI: InChI=1S/C22H25N5O3/c1-29-16-6-7-17(20(13-16)30-2)19-14-24-26-22(25-19)27-11-8-15(9-12-27)21(28)18-5-3-4-10-23-18/h3-7,10,13-15,21,28H,8-9,11-12H2,1-2H3
• InChIKey: CJVOZOVZHUMMMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[5-(2,4-dimethoxyphenyl)-1,2,4-triazin-3-yl]piperidin-4-yl}(pyridin-2-yl)methanol
• IUPAC Traditional name: {1-[5-(2,4-dimethoxyphenyl)-1,2,4-triazin-3-yl]piperidin-4-yl}(pyridin-2-yl)methanol
• Synonyms: {1-[5-(2,4-dimethoxyphenyl)-1,2,4-triazin-3-yl]-4-piperidinyl}(2-pyridinyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.552011
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 2.1040072
• LogD (pH = 7.4): 2.1527562
• Log P: 2.1534178
• Molar Refractivity: 114.8719 cm^3
• Polarizability: 44.416573 Å^3
• Polar Surface Area: 93.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.37
• LOG S: -4.48
• Polar Surface Area: 93.49 Å^2
• Rotatable Bonds: 4