N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-2,6-dimethoxypyridine-3-carboxamide

• ChemBase ID: 765717
• Molecular Formular: C20H24ClN3O3
• Molecular Mass: 389.87586
• Monoisotopic Mass: 389.15061932
• SMILES: c1(C(=O)NC2CN(Cc3ccc(Cl)cc3)CCC2)c(nc(cc1)OC)OC
• Canonical SMILES: COc1nc(OC)ccc1C(=O)NC1CCCN(C1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C20H24ClN3O3/c1-26-18-10-9-17(20(23-18)27-2)19(25)22-16-4-3-11-24(13-16)12-14-5-7-15(21)8-6-14/h5-10,16H,3-4,11-13H2,1-2H3,(H,22,25)
• InChIKey: YAFQQWSWAXNJJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-2,6-dimethoxypyridine-3-carboxamide
• IUPAC Traditional name: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-2,6-dimethoxypyridine-3-carboxamide
• Synonyms: N-[1-(4-chlorobenzyl)-3-piperidinyl]-2,6-dimethoxynicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.426876
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0692034
• LogD (pH = 7.4): 3.3882267
• Log P: 3.516189
• Molar Refractivity: 106.0773 cm^3
• Polarizability: 40.630173 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.66
• LOG S: -4.47
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 4