[1-(adamantan-2-yl)-3-[(2-methylphenyl)methyl]piperidin-3-yl]methanol

• ChemBase ID: 784171
• Molecular Formular: C24H35NO
• Molecular Mass: 353.5408
• Monoisotopic Mass: 353.27186475
• SMILES: N1(C2C3CC4CC2CC(C3)C4)CC(Cc2c(C)cccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C1C2CC3CC1CC(C2)C3)Cc1ccccc1C
• InChI: InChI=1S/C24H35NO/c1-17-5-2-3-6-20(17)14-24(16-26)7-4-8-25(15-24)23-21-10-18-9-19(12-21)13-22(23)11-18/h2-3,5-6,18-19,21-23,26H,4,7-16H2,1H3
• InChIKey: VWHZEUTVHRLOAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(adamantan-2-yl)-3-[(2-methylphenyl)methyl]piperidin-3-yl]methanol
• IUPAC Traditional name: [1-(adamantan-2-yl)-3-[(2-methylphenyl)methyl]piperidin-3-yl]methanol
• Synonyms: [1-(2-adamantyl)-3-(2-methylbenzyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.060452
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2768729
• LogD (pH = 7.4): 1.660465
• Log P: 4.7703347
• Molar Refractivity: 107.9619 cm^3
• Polarizability: 42.58982 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.7
• LOG S: -3.99
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 4