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

• ChemBase ID: 712016
• Molecular Formular: C21H26N2O3
• Molecular Mass: 354.44274
• Monoisotopic Mass: 354.1943427
• SMILES: C(=O)(C1CN(Cc2nc(ccc2)C)CCC1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)Cc1cccc(n1)C
• InChI: InChI=1S/C21H26N2O3/c1-15-6-4-8-18(22-15)14-23-11-5-7-17(13-23)21(24)16-9-10-19(25-2)20(12-16)26-3/h4,6,8-10,12,17H,5,7,11,13-14H2,1-3H3
• InChIKey: KYFJLLREEHNWQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.539621
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0585612
• LogD (pH = 7.4): 2.4291186
• Log P: 2.5777268
• Molar Refractivity: 101.4845 cm^3
• Polarizability: 39.56231 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: 3.03
• LOG S: -2.53
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 4