1-(adamantan-2-yl)-3-(3,4-dimethoxybenzoyl)piperidine

• ChemBase ID: 489897
• Molecular Formular: C24H33NO3
• Molecular Mass: 383.52372
• Monoisotopic Mass: 383.24604392
• SMILES: N1(C2C3CC4CC2CC(C3)C4)CC(C(=O)c2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)C1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C24H33NO3/c1-27-21-6-5-17(13-22(21)28-2)24(26)18-4-3-7-25(14-18)23-19-9-15-8-16(11-19)12-20(23)10-15/h5-6,13,15-16,18-20,23H,3-4,7-12,14H2,1-2H3
• InChIKey: AULOHPXZIIULCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(adamantan-2-yl)-3-(3,4-dimethoxybenzoyl)piperidine
• IUPAC Traditional name: 1-(adamantan-2-yl)-3-(3,4-dimethoxybenzoyl)piperidine
• Synonyms: [1-(2-adamantyl)-3-piperidinyl](3,4-dimethoxyphenyl)methanone

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 0.58530724
• LogD (pH = 7.4): 1.5832162
• Log P: 4.0338864
• Molar Refractivity: 110.4097 cm^3
• Polarizability: 43.493317 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 16.5409
• H Acceptors: 4
• H Donor: 0

供应商提供(Chembridge)

• Log P: 4.73
• LOG S: -3.56
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 0