N-(6-methylpyridin-3-yl)-1-(4-phenylbutanoyl)piperazine-2-carboxamide

• ChemBase ID: 596705
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: N1(C(C(=O)Nc2cnc(cc2)C)CNCC1)C(=O)CCCc1ccccc1
• Canonical SMILES: O=C(C1CNCCN1C(=O)CCCc1ccccc1)Nc1ccc(nc1)C
• InChI: InChI=1S/C21H26N4O2/c1-16-10-11-18(14-23-16)24-21(27)19-15-22-12-13-25(19)20(26)9-5-8-17-6-3-2-4-7-17/h2-4,6-7,10-11,14,19,22H,5,8-9,12-13,15H2,1H3,(H,24,27)
• InChIKey: MKNLFXLMVSKKII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-methylpyridin-3-yl)-1-(4-phenylbutanoyl)piperazine-2-carboxamide
• IUPAC Traditional name: N-(6-methylpyridin-3-yl)-1-(4-phenylbutanoyl)piperazine-2-carboxamide
• Synonyms: N-(6-methyl-3-pyridinyl)-1-(4-phenylbutanoyl)-2-piperazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.283194
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.04307724
• LogD (pH = 7.4): 1.4743959
• Log P: 1.6425518
• Molar Refractivity: 105.4804 cm^3
• Polarizability: 40.565556 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.56
• LOG S: -4.06
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 6