1-{1-[1-(4-chloro-2-fluorobenzoyl)piperidin-4-yl]ethyl}-4-methylpiperazine

• ChemBase ID: 577287
• Molecular Formular: C19H27ClFN3O
• Molecular Mass: 367.8885832
• Monoisotopic Mass: 367.1826684
• SMILES: c1(C(=O)N2CCC(C(N3CCN(CC3)C)C)CC2)c(cc(cc1)Cl)F
• Canonical SMILES: CN1CCN(CC1)C(C1CCN(CC1)C(=O)c1ccc(cc1F)Cl)C
• InChI: InChI=1S/C19H27ClFN3O/c1-14(23-11-9-22(2)10-12-23)15-5-7-24(8-6-15)19(25)17-4-3-16(20)13-18(17)21/h3-4,13-15H,5-12H2,1-2H3
• InChIKey: GNHQHQVCCYRXNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[1-(4-chloro-2-fluorobenzoyl)piperidin-4-yl]ethyl}-4-methylpiperazine
• IUPAC Traditional name: 1-{1-[1-(4-chloro-2-fluorobenzoyl)piperidin-4-yl]ethyl}-4-methylpiperazine
• Synonyms: 1-{1-[1-(4-chloro-2-fluorobenzoyl)-4-piperidinyl]ethyl}-4-methylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.5655435
• LogD (pH = 7.4): 0.8488777
• Log P: 2.7690864
• Molar Refractivity: 100.689 cm^3
• Polarizability: 38.402798 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: 3
• H Donor: 0
• Log P: 0.67
• LOG S: -2.45
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 3