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

• ChemBase ID: 855984
• Molecular Formular: C20H27N5O2S
• Molecular Mass: 401.52568
• Monoisotopic Mass: 401.18854613
• SMILES: c1(nc(c2cc(c(cc2)OC)OC)cnn1)N1CCC(N2CCSCC2)CC1
• Canonical SMILES: COc1cc(ccc1OC)c1cnnc(n1)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C20H27N5O2S/c1-26-18-4-3-15(13-19(18)27-2)17-14-21-23-20(22-17)25-7-5-16(6-8-25)24-9-11-28-12-10-24/h3-4,13-14,16H,5-12H2,1-2H3
• InChIKey: YLBGZRPACOYDQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -0.8833201
• LogD (pH = 7.4): 0.873678
• Log P: 1.9624934
• Molar Refractivity: 115.462 cm^3
• Polarizability: 44.488464 Å^3
• Polar Surface Area: 63.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.38
• LOG S: -3.15
• Polar Surface Area: 63.61 Å^2
• Rotatable Bonds: 3