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

• ChemBase ID: 567332
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: n12c(nnc1CCCCC2)C1CCN(C(=O)CCc2cnccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc2n1CCCCC2)CCc1cccnc1
• InChI: InChI=1S/C20H27N5O/c26-19(8-7-16-5-4-11-21-15-16)24-13-9-17(10-14-24)20-23-22-18-6-2-1-3-12-25(18)20/h4-5,11,15,17H,1-3,6-10,12-14H2
• InChIKey: LQAXIBPLIZPQIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1626115
• LogD (pH = 7.4): 1.2536976
• Log P: 1.2550262
• Molar Refractivity: 102.2679 cm^3
• Polarizability: 38.491432 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.38
• LOG S: -1.66
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4