3-({4-[4-(4-methoxyphenyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}methyl)pyridin-2-amine

• ChemBase ID: 415067
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: n1n(cc(n1)c1ccc(cc1)OC)C1CCN(Cc2c(nccc2)N)CC1
• Canonical SMILES: COc1ccc(cc1)c1nnn(c1)C1CCN(CC1)Cc1cccnc1N
• InChI: InChI=1S/C20H24N6O/c1-27-18-6-4-15(5-7-18)19-14-26(24-23-19)17-8-11-25(12-9-17)13-16-3-2-10-22-20(16)21/h2-7,10,14,17H,8-9,11-13H2,1H3,(H2,21,22)
• InChIKey: NUNMJVOHXUHHQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({4-[4-(4-methoxyphenyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}methyl)pyridin-2-amine
• IUPAC Traditional name: 3-({4-[4-(4-methoxyphenyl)-1,2,3-triazol-1-yl]piperidin-1-yl}methyl)pyridin-2-amine
• Synonyms: 3-({4-[4-(4-methoxyphenyl)-1H-1,2,3-triazol-1-yl]-1-piperidinyl}methyl)-2-pyridinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.48833984
• LogD (pH = 7.4): 1.3269708
• Log P: 2.194773
• Molar Refractivity: 117.4665 cm^3
• Polarizability: 41.335384 Å^3
• Polar Surface Area: 82.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.53
• LOG S: -2.15
• Polar Surface Area: 82.09 Å^2
• Rotatable Bonds: 5