2-[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyridine-4-carboxamide

• ChemBase ID: 374960
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: N1(C(CN(c2cc(C(=O)N)ccn2)CC1)(C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1(C)C)c1nccc(c1)C(=O)N
• InChI: InChI=1S/C19H24N4O2/c1-19(2)13-22(17-12-14(18(20)24)8-9-21-17)10-11-23(19)15-6-4-5-7-16(15)25-3/h4-9,12H,10-11,13H2,1-3H3,(H2,20,24)
• InChIKey: FSILOSLVYKJZIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyridine-4-carboxamide
• IUPAC Traditional name: 2-[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyridine-4-carboxamide
• Synonyms: 2-[4-(2-methoxyphenyl)-3,3-dimethyl-1-piperazinyl]isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.852851
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5231268
• LogD (pH = 7.4): 2.5855742
• Log P: 2.5864353
• Molar Refractivity: 99.7904 cm^3
• Polarizability: 36.977074 Å^3
• Polar Surface Area: 71.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.57
• LOG S: -3.88
• Polar Surface Area: 71.69 Å^2
• Rotatable Bonds: 4