1-[2-(pyridin-3-yl)piperidin-1-yl]-2-(2,3,6-trimethylphenoxy)ethan-1-one

• ChemBase ID: 768742
• Molecular Formular: C21H26N2O2
• Molecular Mass: 338.44334
• Monoisotopic Mass: 338.19942808
• SMILES: N1(C(=O)COc2c(c(ccc2C)C)C)C(c2cnccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1cccnc1)COc1c(C)ccc(c1C)C
• InChI: InChI=1S/C21H26N2O2/c1-15-9-10-16(2)21(17(15)3)25-14-20(24)23-12-5-4-8-19(23)18-7-6-11-22-13-18/h6-7,9-11,13,19H,4-5,8,12,14H2,1-3H3
• InChIKey: PMHPHPHUQQOJKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(pyridin-3-yl)piperidin-1-yl]-2-(2,3,6-trimethylphenoxy)ethan-1-one
• IUPAC Traditional name: 1-[2-(pyridin-3-yl)piperidin-1-yl]-2-(2,3,6-trimethylphenoxy)ethanone
• Synonyms: 3-{1-[(2,3,6-trimethylphenoxy)acetyl]piperidin-2-yl}pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.510593
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8225696
• LogD (pH = 7.4): 3.8902123
• Log P: 3.8911655
• Molar Refractivity: 99.6129 cm^3
• Polarizability: 38.36405 Å^3
• Polar Surface Area: 42.43 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: 3.67
• LOG S: -3.51
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4