1-{1-[5-(4-methoxyphenyl)-1,2,4-triazin-3-yl]piperidin-3-yl}-3-phenylpropan-1-one

• ChemBase ID: 471588
• Molecular Formular: C24H26N4O2
• Molecular Mass: 402.48884
• Monoisotopic Mass: 402.20557609
• SMILES: c1(nc(c2ccc(cc2)OC)cnn1)N1CC(C(=O)CCc2ccccc2)CCC1
• Canonical SMILES: COc1ccc(cc1)c1cnnc(n1)N1CCCC(C1)C(=O)CCc1ccccc1
• InChI: InChI=1S/C24H26N4O2/c1-30-21-12-10-19(11-13-21)22-16-25-27-24(26-22)28-15-5-8-20(17-28)23(29)14-9-18-6-3-2-4-7-18/h2-4,6-7,10-13,16,20H,5,8-9,14-15,17H2,1H3
• InChIKey: RFWSAXXHJIIXRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[5-(4-methoxyphenyl)-1,2,4-triazin-3-yl]piperidin-3-yl}-3-phenylpropan-1-one
• IUPAC Traditional name: 1-{1-[5-(4-methoxyphenyl)-1,2,4-triazin-3-yl]piperidin-3-yl}-3-phenylpropan-1-one
• Synonyms: 1-{1-[5-(4-methoxyphenyl)-1,2,4-triazin-3-yl]-3-piperidinyl}-3-phenyl-1-propanone

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 0
• Log P: 4.42
• LOG S: -5.51
• Polar Surface Area: 68.21 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5

JChem

• LogD (pH = 5.5): 4.569613
• LogD (pH = 7.4): 4.5697503
• Log P: 4.5697517
• Molar Refractivity: 119.2895 cm^3
• Polarizability: 45.948933 Å^3
• Polar Surface Area: 68.21 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 19.446835
• H Acceptors: 6
• H Donor: 0