1-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one

• ChemBase ID: 771213
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: n1cnn(c1)CCCC(=O)N1CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C1CCc2c(C1)cccc2)CCCn1cncn1
• InChI: InChI=1S/C20H27N5O/c26-20(6-3-9-25-16-21-15-22-25)24-12-10-23(11-13-24)19-8-7-17-4-1-2-5-18(17)14-19/h1-2,4-5,15-16,19H,3,6-14H2
• InChIKey: YJROLFFBWXRIDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC Traditional name: 1-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
• Synonyms: 1-(1,2,3,4-tetrahydro-2-naphthalenyl)-4-[4-(1H-1,2,4-triazol-1-yl)butanoyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.52450514
• LogD (pH = 7.4): 1.208948
• Log P: 1.7631311
• Molar Refractivity: 114.2886 cm^3
• Polarizability: 39.068436 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.64
• LOG S: -3.18
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5