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

• ChemBase ID: 645173
• Molecular Formular: C20H24N6
• Molecular Mass: 348.44476
• Monoisotopic Mass: 348.2062448
• SMILES: n1nc(cn1CC1CN(Cc2c(nccc2)N)CCC1)c1ccccc1
• Canonical SMILES: Nc1ncccc1CN1CCCC(C1)Cn1nnc(c1)c1ccccc1
• InChI: InChI=1S/C20H24N6/c21-20-18(9-4-10-22-20)14-25-11-5-6-16(12-25)13-26-15-19(23-24-26)17-7-2-1-3-8-17/h1-4,7-10,15-16H,5-6,11-14H2,(H2,21,22)
• InChIKey: MNFPUWYLTAAEGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.14148392
• LogD (pH = 7.4): 1.6334231
• Log P: 2.8546016
• Molar Refractivity: 115.7225 cm^3
• Polarizability: 40.683975 Å^3
• Polar Surface Area: 72.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.57
• LOG S: -2.93
• Polar Surface Area: 72.86 Å^2
• Rotatable Bonds: 5