3-[4-(3-methylphenyl)piperazin-1-yl]-N-[1-(pyridin-3-yl)propan-2-yl]propanamide

• ChemBase ID: 314398
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: N1(c2cc(ccc2)C)CCN(CCC(=O)NC(Cc2cnccc2)C)CC1
• Canonical SMILES: O=C(NC(Cc1cccnc1)C)CCN1CCN(CC1)c1cccc(c1)C
• InChI: InChI=1S/C22H30N4O/c1-18-5-3-7-21(15-18)26-13-11-25(12-14-26)10-8-22(27)24-19(2)16-20-6-4-9-23-17-20/h3-7,9,15,17,19H,8,10-14,16H2,1-2H3,(H,24,27)
• InChIKey: IICVIEAXXMLTBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(3-methylphenyl)piperazin-1-yl]-N-[1-(pyridin-3-yl)propan-2-yl]propanamide
• IUPAC Traditional name: 3-[4-(3-methylphenyl)piperazin-1-yl]-N-[1-(pyridin-3-yl)propan-2-yl]propanamide
• Synonyms: 3-[4-(3-methylphenyl)-1-piperazinyl]-N-[1-methyl-2-(3-pyridinyl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.6207075
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.16073255
• LogD (pH = 7.4): 2.0203843
• Log P: 2.785597
• Molar Refractivity: 110.7103 cm^3
• Polarizability: 42.3608 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.33
• LOG S: -2.56
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 7