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

• ChemBase ID: 414216
• Molecular Formular: C20H20ClN5O
• Molecular Mass: 381.8587
• Monoisotopic Mass: 381.13563797
• SMILES: c1(nc(c2ccc(cc2)Cl)cnn1)N1CCC(CC1)OCc1ncccc1
• Canonical SMILES: Clc1ccc(cc1)c1cnnc(n1)N1CCC(CC1)OCc1ccccn1
• InChI: InChI=1S/C20H20ClN5O/c21-16-6-4-15(5-7-16)19-13-23-25-20(24-19)26-11-8-18(9-12-26)27-14-17-3-1-2-10-22-17/h1-7,10,13,18H,8-9,11-12,14H2
• InChIKey: VPJOVBMDCYPYIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.0351338
• LogD (pH = 7.4): 3.0432696
• Log P: 3.0433745
• Molar Refractivity: 106.9382 cm^3
• Polarizability: 41.31554 Å^3
• Polar Surface Area: 64.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.92
• LOG S: -5.36
• Polar Surface Area: 64.03 Å^2
• Rotatable Bonds: 5