3-[4-(3-methylphenyl)piperazin-1-yl]-N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]propanamide

• ChemBase ID: 680910
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: N1(c2cc(ccc2)C)CCN(CCC(=O)N[C@H](c2ncccc2C)C)CC1
• Canonical SMILES: O=C(N[C@H](c1ncccc1C)C)CCN1CCN(CC1)c1cccc(c1)C
• InChI: InChI=1S/C22H30N4O/c1-17-6-4-8-20(16-17)26-14-12-25(13-15-26)11-9-21(27)24-19(3)22-18(2)7-5-10-23-22/h4-8,10,16,19H,9,11-15H2,1-3H3,(H,24,27)/t19-/m0/s1
• InChIKey: USNUIDRSVIKRRP-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.925599
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7026427
• LogD (pH = 7.4): 2.5059729
• Log P: 3.2440183
• Molar Refractivity: 110.5494 cm^3
• Polarizability: 42.281586 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.41
• LOG S: -2.63
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6