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

• ChemBase ID: 399457
• Molecular Formular: C22H28N2O5
• Molecular Mass: 400.46812
• Monoisotopic Mass: 400.19982201
• SMILES: c1(c(c(ccn1)OC)OC)CN1CC(C(=O)c2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)Cc1nccc(c1OC)OC
• InChI: InChI=1S/C22H28N2O5/c1-26-18-8-7-15(12-20(18)28-3)21(25)16-6-5-11-24(13-16)14-17-22(29-4)19(27-2)9-10-23-17/h7-10,12,16H,5-6,11,13-14H2,1-4H3
• InChIKey: UFFLXCNQBKFYGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.539598
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.34383
• LogD (pH = 7.4): 2.1032932
• Log P: 2.131014
• Molar Refractivity: 109.8194 cm^3
• Polarizability: 42.844433 Å^3
• Polar Surface Area: 70.12 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.92
• LOG S: -3.6
• Polar Surface Area: 70.12 Å^2
• Rotatable Bonds: 8