pyridin-2-yl(1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl}piperidin-4-yl)methanol

• ChemBase ID: 363025
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: c1(n2c(nn1)CCCCC2)C(=O)N1CCC(C(c2ncccc2)O)CC1
• Canonical SMILES: OC(c1ccccn1)C1CCN(CC1)C(=O)c1nnc2n1CCCCC2
• InChI: InChI=1S/C19H25N5O2/c25-17(15-6-3-4-10-20-15)14-8-12-23(13-9-14)19(26)18-22-21-16-7-2-1-5-11-24(16)18/h3-4,6,10,14,17,25H,1-2,5,7-9,11-13H2
• InChIKey: SBSSJMDFPXATHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyridin-2-yl(1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl}piperidin-4-yl)methanol
• IUPAC Traditional name: pyridin-2-yl(1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl}piperidin-4-yl)methanol
• Synonyms: pyridin-2-yl[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylcarbonyl)piperidin-4-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.552011
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5621978
• LogD (pH = 7.4): 0.61097
• Log P: 0.61163175
• Molar Refractivity: 99.2338 cm^3
• Polarizability: 37.09018 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.18
• LOG S: -1.65
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 3