6-(3,4-dimethylpiperazin-1-yl)-N-[3-(4-methoxyphenyl)propyl]pyridine-3-carboxamide

• ChemBase ID: 822844
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: N1(c2ncc(C(=O)NCCCc3ccc(cc3)OC)cc2)CC(N(CC1)C)C
• Canonical SMILES: COc1ccc(cc1)CCCNC(=O)c1ccc(nc1)N1CCN(C(C1)C)C
• InChI: InChI=1S/C22H30N4O2/c1-17-16-26(14-13-25(17)2)21-11-8-19(15-24-21)22(27)23-12-4-5-18-6-9-20(28-3)10-7-18/h6-11,15,17H,4-5,12-14,16H2,1-3H3,(H,23,27)
• InChIKey: WIZCHKGSKCVKOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3,4-dimethylpiperazin-1-yl)-N-[3-(4-methoxyphenyl)propyl]pyridine-3-carboxamide
• IUPAC Traditional name: 6-(3,4-dimethylpiperazin-1-yl)-N-[3-(4-methoxyphenyl)propyl]pyridine-3-carboxamide
• Synonyms: 6-(3,4-dimethyl-1-piperazinyl)-N-[3-(4-methoxyphenyl)propyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.610671
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.91969925
• LogD (pH = 7.4): 2.626881
• Log P: 3.0961175
• Molar Refractivity: 113.519 cm^3
• Polarizability: 42.88418 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.79
• LOG S: -4.87
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 6