N-(3,4-dimethylphenyl)-2-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]acetamide

• ChemBase ID: 825219
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: N1(CC(=O)Nc2cc(c(cc2)C)C)CC(OCc2ncccc2)CCC1
• Canonical SMILES: O=C(Nc1ccc(c(c1)C)C)CN1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C21H27N3O2/c1-16-8-9-18(12-17(16)2)23-21(25)14-24-11-5-7-20(13-24)26-15-19-6-3-4-10-22-19/h3-4,6,8-10,12,20H,5,7,11,13-15H2,1-2H3,(H,23,25)
• InChIKey: VHEUTXQQRXWKHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dimethylphenyl)-2-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]acetamide
• IUPAC Traditional name: N-(3,4-dimethylphenyl)-2-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]acetamide
• Synonyms: N-(3,4-dimethylphenyl)-2-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.817603
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8117687
• LogD (pH = 7.4): 3.0385644
• Log P: 3.136159
• Molar Refractivity: 104.6206 cm^3
• Polarizability: 39.969654 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.35
• LOG S: -3.34
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6