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

• ChemBase ID: 640246
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: n12c(nnc1CCCCC2)C1CCN(C(=O)CCn2c(=O)cccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc2n1CCCCC2)CCn1ccccc1=O
• InChI: InChI=1S/C20H27N5O2/c26-18-7-3-5-11-23(18)15-10-19(27)24-13-8-16(9-14-24)20-22-21-17-6-2-1-4-12-25(17)20/h3,5,7,11,16H,1-2,4,6,8-10,12-15H2
• InChIKey: ZPJKRMWUKKOAHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.37216675
• LogD (pH = 7.4): 0.3726635
• Log P: 0.37266985
• Molar Refractivity: 106.1842 cm^3
• Polarizability: 39.021214 Å^3
• Polar Surface Area: 71.33 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: 0.55
• LOG S: -2.36
• Polar Surface Area: 73.02 Å^2
• Rotatable Bonds: 4