N-(3,5-dimethoxyphenyl)-3-[1-(2-hydroxy-6-methylpyridine-3-carbonyl)piperidin-3-yl]propanamide

• ChemBase ID: 698604
• Molecular Formular: C23H29N3O5
• Molecular Mass: 427.49346
• Monoisotopic Mass: 427.21072104
• SMILES: c1(C(=O)N2CC(CCC(=O)Nc3cc(cc(c3)OC)OC)CCC2)c(nc(cc1)C)O
• Canonical SMILES: COc1cc(NC(=O)CCC2CCCN(C2)C(=O)c2ccc(nc2O)C)cc(c1)OC
• InChI: InChI=1S/C23H29N3O5/c1-15-6-8-20(22(28)24-15)23(29)26-10-4-5-16(14-26)7-9-21(27)25-17-11-18(30-2)13-19(12-17)31-3/h6,8,11-13,16H,4-5,7,9-10,14H2,1-3H3,(H,24,28)(H,25,27)
• InChIKey: WSTYPGLSOJINLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,5-dimethoxyphenyl)-3-[1-(2-hydroxy-6-methylpyridine-3-carbonyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-(3,5-dimethoxyphenyl)-3-[1-(2-hydroxy-6-methylpyridine-3-carbonyl)piperidin-3-yl]propanamide
• Synonyms: N-(3,5-dimethoxyphenyl)-3-{1-[(2-hydroxy-6-methyl-3-pyridinyl)carbonyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.18193
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.0289
• LogD (pH = 7.4): 3.0283134
• Log P: 3.029022
• Molar Refractivity: 118.3435 cm^3
• Polarizability: 44.50529 Å^3
• Polar Surface Area: 100.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.65
• LOG S: -5.97
• Polar Surface Area: 100.99 Å^2
• Rotatable Bonds: 5