1-[4-(adamantan-1-yl)piperazin-1-yl]-3-(1H-1,2,4-triazol-1-yl)propan-1-one

• ChemBase ID: 643752
• Molecular Formular: C19H29N5O
• Molecular Mass: 343.46646
• Monoisotopic Mass: 343.23721057
• SMILES: C12(N3CCN(C(=O)CCn4ncnc4)CC3)CC3CC(C1)CC(C2)C3
• Canonical SMILES: O=C(N1CCN(CC1)C12CC3CC(C2)CC(C1)C3)CCn1ncnc1
• InChI: InChI=1S/C19H29N5O/c25-18(1-2-24-14-20-13-21-24)22-3-5-23(6-4-22)19-10-15-7-16(11-19)9-17(8-15)12-19/h13-17H,1-12H2
• InChIKey: ARZVNAJQUHUPRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(adamantan-1-yl)piperazin-1-yl]-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[4-(adamantan-1-yl)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
• Synonyms: 1-(1-adamantyl)-4-[3-(1H-1,2,4-triazol-1-yl)propanoyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.1643596
• LogD (pH = 7.4): -0.54613775
• Log P: 1.0085177
• Molar Refractivity: 108.202 cm^3
• Polarizability: 37.38705 Å^3
• Polar Surface Area: 54.26 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: 1.73
• LOG S: -3.18
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4