1-methyl-4-({4-methyl-5-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)piperazine

• ChemBase ID: 738458
• Molecular Formular: C20H31N7
• Molecular Mass: 369.50704
• Monoisotopic Mass: 369.26409403
• SMILES: n1(c(nnc1C1CCN(Cc2ncccc2)CC1)CN1CCN(CC1)C)C
• Canonical SMILES: CN1CCN(CC1)Cc1nnc(n1C)C1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C20H31N7/c1-24-11-13-27(14-12-24)16-19-22-23-20(25(19)2)17-6-9-26(10-7-17)15-18-5-3-4-8-21-18/h3-5,8,17H,6-7,9-16H2,1-2H3
• InChIKey: IYOKJCNVGVHDCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-({4-methyl-5-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)piperazine
• IUPAC Traditional name: 1-methyl-4-({4-methyl-5-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)piperazine
• Synonyms: 1-methyl-4-({4-methyl-5-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -4.028135
• LogD (pH = 7.4): -0.6969681
• Log P: 0.17764613
• Molar Refractivity: 110.146 cm^3
• Polarizability: 41.85927 Å^3
• Polar Surface Area: 53.32 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: -0.17
• LOG S: -0.75
• Polar Surface Area: 53.32 Å^2
• Rotatable Bonds: 5