1-(3-{3-oxo-3-[4-(pyridin-2-yl)piperazin-1-yl]propyl}piperidin-1-yl)-3-phenoxypropan-1-one

• ChemBase ID: 536678
• Molecular Formular: C26H34N4O3
• Molecular Mass: 450.57316
• Monoisotopic Mass: 450.26309097
• SMILES: N1(C(=O)CCOc2ccccc2)CC(CCC(=O)N2CCN(c3ncccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCC(=O)N1CCN(CC1)c1ccccn1)CCOc1ccccc1
• InChI: InChI=1S/C26H34N4O3/c31-25(29-18-16-28(17-19-29)24-10-4-5-14-27-24)12-11-22-7-6-15-30(21-22)26(32)13-20-33-23-8-2-1-3-9-23/h1-5,8-10,14,22H,6-7,11-13,15-21H2
• InChIKey: UIPUCJOKNQWYJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{3-oxo-3-[4-(pyridin-2-yl)piperazin-1-yl]propyl}piperidin-1-yl)-3-phenoxypropan-1-one
• IUPAC Traditional name: 1-(3-{3-oxo-3-[4-(pyridin-2-yl)piperazin-1-yl]propyl}piperidin-1-yl)-3-phenoxypropan-1-one
• Synonyms: 1-{3-[1-(3-phenoxypropanoyl)-3-piperidinyl]propanoyl}-4-(2-pyridinyl)piperazine

CALCULATED PROPERTIES

JChem

• Polarizability: 49.42586 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8436105
• LogD (pH = 7.4): 2.6687129
• Log P: 2.710649
• Molar Refractivity: 128.7226 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 8
• H Acceptors: 4
• H Donor: 0
• Log P: 1.45
• LOG S: -4.72