1-(4-benzylpiperazin-1-yl)-3-[1-(cyclohex-1-ene-1-carbonyl)piperidin-3-yl]propan-1-one

• ChemBase ID: 657990
• Molecular Formular: C26H37N3O2
• Molecular Mass: 423.59088
• Monoisotopic Mass: 423.28857744
• SMILES: N1(C(=O)C2=CCCCC2)CC(CCC(=O)N2CCN(Cc3ccccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccccc1)CCC1CCCN(C1)C(=O)C1=CCCCC1
• InChI: InChI=1S/C26H37N3O2/c30-25(28-18-16-27(17-19-28)20-22-8-3-1-4-9-22)14-13-23-10-7-15-29(21-23)26(31)24-11-5-2-6-12-24/h1,3-4,8-9,11,23H,2,5-7,10,12-21H2
• InChIKey: CDVMGQXEKSYBNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-benzylpiperazin-1-yl)-3-[1-(cyclohex-1-ene-1-carbonyl)piperidin-3-yl]propan-1-one
• IUPAC Traditional name: 1-(4-benzylpiperazin-1-yl)-3-[1-(cyclohex-1-ene-1-carbonyl)piperidin-3-yl]propan-1-one
• Synonyms: 1-benzyl-4-{3-[1-(1-cyclohexen-1-ylcarbonyl)-3-piperidinyl]propanoyl}piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7643689
• LogD (pH = 7.4): 3.198224
• Log P: 3.3771904
• Molar Refractivity: 126.0967 cm^3
• Polarizability: 48.679573 Å^3
• Polar Surface Area: 43.86 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: 4.12
• LOG S: -4.02
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 6