2-{[3-(2,4-dimethoxybenzoyl)piperidin-1-yl]methyl}-6-methylpyridine

• ChemBase ID: 636837
• Molecular Formular: C21H26N2O3
• Molecular Mass: 354.44274
• Monoisotopic Mass: 354.1943427
• SMILES: c1(C(=O)C2CN(Cc3nc(ccc3)C)CCC2)c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1C(=O)C1CCCN(C1)Cc1cccc(n1)C
• InChI: InChI=1S/C21H26N2O3/c1-15-6-4-8-17(22-15)14-23-11-5-7-16(13-23)21(24)19-10-9-18(25-2)12-20(19)26-3/h4,6,8-10,12,16H,5,7,11,13-14H2,1-3H3
• InChIKey: NQUJDGYMGQUXCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(2,4-dimethoxybenzoyl)piperidin-1-yl]methyl}-6-methylpyridine
• IUPAC Traditional name: 2-{[3-(2,4-dimethoxybenzoyl)piperidin-1-yl]methyl}-6-methylpyridine
• Synonyms: (2,4-dimethoxyphenyl){1-[(6-methyl-2-pyridinyl)methyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.207798
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2401443
• LogD (pH = 7.4): 2.4762256
• Log P: 2.5777268
• Molar Refractivity: 101.4845 cm^3
• Polarizability: 39.56274 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.38
• LOG S: -2.48
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 4