3-[1-(2-cyclohexylacetyl)piperidin-3-yl]-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one

• ChemBase ID: 499954
• Molecular Formular: C25H38N4O2
• Molecular Mass: 426.59482
• Monoisotopic Mass: 426.29947648
• SMILES: N1(C(=O)CC2CCCCC2)CC(CCC(=O)N2CCN(c3ncccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccn1)CCC1CCCN(C1)C(=O)CC1CCCCC1
• InChI: InChI=1S/C25H38N4O2/c30-24(28-17-15-27(16-18-28)23-10-4-5-13-26-23)12-11-22-9-6-14-29(20-22)25(31)19-21-7-2-1-3-8-21/h4-5,10,13,21-22H,1-3,6-9,11-12,14-20H2
• InChIKey: PYIFCYRQEJXZMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3917968
• LogD (pH = 7.4): 3.2169003
• Log P: 3.2588365
• Molar Refractivity: 123.8384 cm^3
• Polarizability: 47.631664 Å^3
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.64
• LOG S: -5.31
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 6