N-{[1-(2-chloropyridine-4-carbonyl)piperidin-3-yl]methyl}-3,5-dimethoxybenzamide

• ChemBase ID: 710942
• Molecular Formular: C21H24ClN3O4
• Molecular Mass: 417.88596
• Monoisotopic Mass: 417.14553394
• SMILES: N1(C(=O)c2cc(ncc2)Cl)CC(CNC(=O)c2cc(cc(c2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)NCC1CCCN(C1)C(=O)c1ccnc(c1)Cl
• InChI: InChI=1S/C21H24ClN3O4/c1-28-17-8-16(9-18(11-17)29-2)20(26)24-12-14-4-3-7-25(13-14)21(27)15-5-6-23-19(22)10-15/h5-6,8-11,14H,3-4,7,12-13H2,1-2H3,(H,24,26)
• InChIKey: PAGLCQUMPWKHCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2-chloropyridine-4-carbonyl)piperidin-3-yl]methyl}-3,5-dimethoxybenzamide
• IUPAC Traditional name: N-{[1-(2-chloropyridine-4-carbonyl)piperidin-3-yl]methyl}-3,5-dimethoxybenzamide
• Synonyms: N-{[1-(2-chloroisonicotinoyl)-3-piperidinyl]methyl}-3,5-dimethoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.219591
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9488007
• LogD (pH = 7.4): 1.9488014
• Log P: 1.9488014
• Molar Refractivity: 111.7807 cm^3
• Polarizability: 42.04073 Å^3
• Polar Surface Area: 80.76 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: 1.83
• LOG S: -4.74
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 4