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

• ChemBase ID: 778847
• Molecular Formular: C20H28N4OS
• Molecular Mass: 372.52752
• Monoisotopic Mass: 372.19838254
• SMILES: n12c(nnc1CCCCC2)C1CCN(C(=O)CCCc2sccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc2n1CCCCC2)CCCc1cccs1
• InChI: InChI=1S/C20H28N4OS/c25-19(9-4-6-17-7-5-15-26-17)23-13-10-16(11-14-23)20-22-21-18-8-2-1-3-12-24(18)20/h5,7,15-16H,1-4,6,8-14H2
• InChIKey: PQTPCKPEVCWCTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8296454
• LogD (pH = 7.4): 2.8301423
• Log P: 2.8301487
• Molar Refractivity: 106.0697 cm^3
• Polarizability: 39.89106 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.95
• LOG S: -4.44
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5