1-[1-(adamantan-2-yl)piperidin-3-yl]-4-(4-methoxyphenyl)piperazine

• ChemBase ID: 827832
• Molecular Formular: C26H39N3O
• Molecular Mass: 409.60736
• Monoisotopic Mass: 409.30931288
• SMILES: N1(C2C3CC4CC2CC(C3)C4)CC(N2CCN(c3ccc(cc3)OC)CC2)CCC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)C1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C26H39N3O/c1-30-25-6-4-23(5-7-25)27-9-11-28(12-10-27)24-3-2-8-29(18-24)26-21-14-19-13-20(16-21)17-22(26)15-19/h4-7,19-22,24,26H,2-3,8-18H2,1H3
• InChIKey: RWWGYYVFDTXYDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(adamantan-2-yl)piperidin-3-yl]-4-(4-methoxyphenyl)piperazine
• IUPAC Traditional name: 1-[1-(adamantan-2-yl)piperidin-3-yl]-4-(4-methoxyphenyl)piperazine
• Synonyms: 1-[1-(2-adamantyl)-3-piperidinyl]-4-(4-methoxyphenyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.78302866
• LogD (pH = 7.4): 1.1769168
• Log P: 4.4307494
• Molar Refractivity: 123.6804 cm^3
• Polarizability: 48.407497 Å^3
• Polar Surface Area: 18.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.75
• LOG S: -3.54
• Polar Surface Area: 18.95 Å^2
• Rotatable Bonds: 3