3-cyclohexyl-1-{3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}propan-1-one

• ChemBase ID: 536831
• Molecular Formular: C25H39N3O2
• Molecular Mass: 413.59606
• Monoisotopic Mass: 413.3042275
• SMILES: N1(C(=O)CCC2CCCCC2)CC(N2CCN(c3ccc(cc3)OC)CC2)CCC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)C(=O)CCC1CCCCC1
• InChI: InChI=1S/C25H39N3O2/c1-30-24-12-10-22(11-13-24)26-16-18-27(19-17-26)23-8-5-15-28(20-23)25(29)14-9-21-6-3-2-4-7-21/h10-13,21,23H,2-9,14-20H2,1H3
• InChIKey: WOHZWNYSPZMABW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclohexyl-1-{3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}propan-1-one
• IUPAC Traditional name: 3-cyclohexyl-1-{3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}propan-1-one
• Synonyms: 1-[1-(3-cyclohexylpropanoyl)-3-piperidinyl]-4-(4-methoxyphenyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.060656
• LogD (pH = 7.4): 3.7619255
• Log P: 4.2285137
• Molar Refractivity: 122.8797 cm^3
• Polarizability: 47.68652 Å^3
• Polar Surface Area: 36.02 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: 4.02
• LOG S: -4.12
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 5