1-(4-ethylpiperazin-1-yl)-3-{1-[1-(6-methylpyridin-2-yl)propan-2-yl]piperidin-4-yl}propan-1-one

• ChemBase ID: 680854
• Molecular Formular: C23H38N4O
• Molecular Mass: 386.57402
• Monoisotopic Mass: 386.30456186
• SMILES: N1(C(=O)CCC2CCN(C(Cc3nc(ccc3)C)C)CC2)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)C(=O)CCC1CCN(CC1)C(Cc1cccc(n1)C)C
• InChI: InChI=1S/C23H38N4O/c1-4-25-14-16-27(17-15-25)23(28)9-8-21-10-12-26(13-11-21)20(3)18-22-7-5-6-19(2)24-22/h5-7,20-21H,4,8-18H2,1-3H3
• InChIKey: UGQIEQNOOQGOSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-ethylpiperazin-1-yl)-3-{1-[1-(6-methylpyridin-2-yl)propan-2-yl]piperidin-4-yl}propan-1-one
• IUPAC Traditional name: 1-(4-ethylpiperazin-1-yl)-3-{1-[1-(6-methylpyridin-2-yl)propan-2-yl]piperidin-4-yl}propan-1-one
• Synonyms: 1-ethyl-4-(3-{1-[1-methyl-2-(6-methyl-2-pyridinyl)ethyl]-4-piperidinyl}propanoyl)piperazine

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.065966
• LogD (pH = 7.4): -0.05294177
• Log P: 2.1140177
• Molar Refractivity: 115.6036 cm^3
• Polarizability: 45.23919 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 0
• Log P: 2.72
• LOG S: -1.43