1-(4-ethylpiperazin-1-yl)-3-[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]propan-1-one

• ChemBase ID: 321080
• Molecular Formular: C21H32N4O2
• Molecular Mass: 372.50438
• Monoisotopic Mass: 372.25252628
• SMILES: C(=O)(N1CCC(CCC(=O)N2CCN(CC2)CC)CC1)c1cnc(cc1)C
• Canonical SMILES: CCN1CCN(CC1)C(=O)CCC1CCN(CC1)C(=O)c1ccc(nc1)C
• InChI: InChI=1S/C21H32N4O2/c1-3-23-12-14-24(15-13-23)20(26)7-5-18-8-10-25(11-9-18)21(27)19-6-4-17(2)22-16-19/h4,6,16,18H,3,5,7-15H2,1-2H3
• InChIKey: COHFFFSGAQXTGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-ethylpiperazin-1-yl)-3-[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]propan-1-one
• IUPAC Traditional name: 1-(4-ethylpiperazin-1-yl)-3-[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]propan-1-one
• Synonyms: 1-ethyl-4-(3-{1-[(6-methyl-3-pyridinyl)carbonyl]-4-piperidinyl}propanoyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.120657
• LogD (pH = 7.4): 0.4677243
• Log P: 0.7355538
• Molar Refractivity: 107.3367 cm^3
• Polarizability: 41.08947 Å^3
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.3
• LOG S: -2.25
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 4