5-(4-chlorophenyl)-3-[3-(methoxymethyl)piperidin-1-yl]-1,2,4-triazine

• ChemBase ID: 345415
• Molecular Formular: C16H19ClN4O
• Molecular Mass: 318.80126
• Monoisotopic Mass: 318.12473893
• SMILES: c1(nc(c2ccc(cc2)Cl)cnn1)N1CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)c1nncc(n1)c1ccc(cc1)Cl
• InChI: InChI=1S/C16H19ClN4O/c1-22-11-12-3-2-8-21(10-12)16-19-15(9-18-20-16)13-4-6-14(17)7-5-13/h4-7,9,12H,2-3,8,10-11H2,1H3
• InChIKey: VLUSWGRZZVUCHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.957159
• LogD (pH = 7.4): 2.957258
• Log P: 2.9572594
• Molar Refractivity: 89.7239 cm^3
• Polarizability: 34.4651 Å^3
• Polar Surface Area: 51.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.93
• LOG S: -4.27
• Polar Surface Area: 51.14 Å^2
• Rotatable Bonds: 3