1-{3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl}-3-methylbut-2-en-1-one

• ChemBase ID: 578278
• Molecular Formular: C20H28ClN3O
• Molecular Mass: 361.90882
• Monoisotopic Mass: 361.19209021
• SMILES: N1(C(=O)C=C(C)C)CC(N2CCN(c3cc(Cl)ccc3)CC2)CCC1
• Canonical SMILES: CC(=CC(=O)N1CCCC(C1)N1CCN(CC1)c1cccc(c1)Cl)C
• InChI: InChI=1S/C20H28ClN3O/c1-16(2)13-20(25)24-8-4-7-19(15-24)23-11-9-22(10-12-23)18-6-3-5-17(21)14-18/h3,5-6,13-14,19H,4,7-12,15H2,1-2H3
• InChIKey: ODWJHPYSOKHORF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl}-3-methylbut-2-en-1-one
• IUPAC Traditional name: 1-{3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl}-3-methylbut-2-en-1-one
• Synonyms: 1-(3-chlorophenyl)-4-[1-(3-methyl-2-butenoyl)-3-piperidinyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4527854
• LogD (pH = 7.4): 3.1568427
• Log P: 3.6298466
• Molar Refractivity: 105.4462 cm^3
• Polarizability: 40.147644 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.93
• LOG S: -4.55
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 3