1-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)-2-(2,3,6-trimethylphenoxy)ethan-1-one

• ChemBase ID: 529919
• Molecular Formular: C23H32N4O2
• Molecular Mass: 396.52578
• Monoisotopic Mass: 396.25252628
• SMILES: n12c(nnc1CCCCC2)C1CCN(C(=O)COc2c(c(ccc2C)C)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc2n1CCCCC2)COc1c(C)ccc(c1C)C
• InChI: InChI=1S/C23H32N4O2/c1-16-8-9-17(2)22(18(16)3)29-15-21(28)26-13-10-19(11-14-26)23-25-24-20-7-5-4-6-12-27(20)23/h8-9,19H,4-7,10-15H2,1-3H3
• InChIKey: BTRPOAOULKGPEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)-2-(2,3,6-trimethylphenoxy)ethan-1-one
• IUPAC Traditional name: 1-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)-2-(2,3,6-trimethylphenoxy)ethanone
• Synonyms: 3-{1-[(2,3,6-trimethylphenoxy)acetyl]piperidin-4-yl}-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.82
• LOG S: -4.5
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 4

JChem

• H Donor: 0
• LogD (pH = 5.5): 3.250455
• LogD (pH = 7.4): 3.2509515
• Log P: 3.250958
• Molar Refractivity: 116.1876 cm^3
• Polarizability: 43.520588 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 16.585356
• H Acceptors: 4