5-[4-(adamantan-1-yl)piperazine-1-carbonyl]-1H-1,2,3-benzotriazole

• ChemBase ID: 383515
• Molecular Formular: C21H27N5O
• Molecular Mass: 365.47198
• Monoisotopic Mass: 365.22156051
• SMILES: C12(N3CCN(C(=O)c4cc5nn[nH]c5cc4)CC3)CC3CC(C2)CC(C1)C3
• Canonical SMILES: O=C(c1ccc2c(c1)nn[nH]2)N1CCN(CC1)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C21H27N5O/c27-20(17-1-2-18-19(10-17)23-24-22-18)25-3-5-26(6-4-25)21-11-14-7-15(12-21)9-16(8-14)13-21/h1-2,10,14-16H,3-9,11-13H2,(H,22,23,24)
• InChIKey: WUBPOVDFEWXZRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(adamantan-1-yl)piperazine-1-carbonyl]-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 5-[4-(adamantan-1-yl)piperazine-1-carbonyl]-1H-1,2,3-benzotriazole
• Synonyms: 5-{[4-(1-adamantyl)-1-piperazinyl]carbonyl}-1H-1,2,3-benzotriazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.065812
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.46910867
• LogD (pH = 7.4): 1.1813326
• Log P: 1.5736158
• Molar Refractivity: 104.5968 cm^3
• Polarizability: 40.997955 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.79
• LOG S: -4.25
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 2