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

• ChemBase ID: 700347
• Molecular Formular: C19H23N7
• Molecular Mass: 349.43282
• Monoisotopic Mass: 349.20149377
• SMILES: c1(nnn(c1)CC1CCN(Cc2c(nccc2)N)CC1)c1ncccc1
• Canonical SMILES: Nc1ncccc1CN1CCC(CC1)Cn1nnc(c1)c1ccccn1
• InChI: InChI=1S/C19H23N7/c20-19-16(4-3-9-22-19)13-25-10-6-15(7-11-25)12-26-14-18(23-24-26)17-5-1-2-8-21-17/h1-5,8-9,14-15H,6-7,10-13H2,(H2,20,22)
• InChIKey: YLGFRKRUWCGPMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.7733052
• LogD (pH = 7.4): 1.0383164
• Log P: 1.9812227
• Molar Refractivity: 113.2924 cm^3
• Polarizability: 39.77561 Å^3
• Polar Surface Area: 85.75 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: 1.04
• LOG S: -1.63
• Polar Surface Area: 85.75 Å^2
• Rotatable Bonds: 5