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

• ChemBase ID: 324019
• Molecular Formular: C18H28N6O
• Molecular Mass: 344.45452
• Monoisotopic Mass: 344.23245955
• SMILES: C12(N3CCN(C(=O)CCn4nnnc4)CC3)CC3CC(C1)CC(C2)C3
• Canonical SMILES: O=C(N1CCN(CC1)C12CC3CC(C2)CC(C1)C3)CCn1cnnn1
• InChI: InChI=1S/C18H28N6O/c25-17(1-2-24-13-19-20-21-24)22-3-5-23(6-4-22)18-10-14-7-15(11-18)9-16(8-14)12-18/h13-16H,1-12H2
• InChIKey: ZFYLBDSFHRMPDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.5259914
• LogD (pH = 7.4): -0.90800923
• Log P: 0.6466433
• Molar Refractivity: 107.6011 cm^3
• Polarizability: 36.54208 Å^3
• Polar Surface Area: 67.15 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: 2.0
• LOG S: -3.42
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4