6-[(4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)methyl]-1,4-oxazepan-6-ol

• ChemBase ID: 655177
• Molecular Formular: C17H25N5O2
• Molecular Mass: 331.4127
• Monoisotopic Mass: 331.20082507
• SMILES: n12c(nnc1cccc2)C1CCN(CC2(O)CNCCOC2)CC1
• Canonical SMILES: OC1(CNCCOC1)CN1CCC(CC1)c1nnc2n1cccc2
• InChI: InChI=1S/C17H25N5O2/c23-17(11-18-6-10-24-13-17)12-21-8-4-14(5-9-21)16-20-19-15-3-1-2-7-22(15)16/h1-3,7,14,18,23H,4-6,8-13H2
• InChIKey: UYDRARDEXGSYJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)methyl]-1,4-oxazepan-6-ol
• IUPAC Traditional name: 6-[(4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)methyl]-1,4-oxazepan-6-ol
• Synonyms: 6-[(4-[1,2,4]triazolo[4,3-a]pyridin-3-ylpiperidin-1-yl)methyl]-1,4-oxazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.293357
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -5.9463716
• LogD (pH = 7.4): -3.2408087
• Log P: -0.88068175
• Molar Refractivity: 93.9706 cm^3
• Polarizability: 35.50094 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.65
• LOG S: -0.6
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 3