3-(dimethyl-1,2-oxazol-4-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: 678640
• Molecular Formular: C20H29N5O2
• Molecular Mass: 371.47656
• Monoisotopic Mass: 371.23212519
• SMILES: n12c(nnc1CCCCC2)C1CCN(C(=O)CCc2c(onc2C)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc2n1CCCCC2)CCc1c(C)noc1C
• InChI: InChI=1S/C20H29N5O2/c1-14-17(15(2)27-23-14)7-8-19(26)24-12-9-16(10-13-24)20-22-21-18-6-4-3-5-11-25(18)20/h16H,3-13H2,1-2H3
• InChIKey: HROFYHQAMZAENT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethyl-1,2-oxazol-4-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-(dimethyl-1,2-oxazol-4-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-(3,5-dimethyl-4-isoxazolyl)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): 1.1676185
• LogD (pH = 7.4): 1.1681684
• Log P: 1.1681755
• Molar Refractivity: 105.608 cm^3
• Polarizability: 38.92966 Å^3
• Polar Surface Area: 77.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.65
• LOG S: -3.32
• Polar Surface Area: 77.05 Å^2
• Rotatable Bonds: 4