1-[(2-fluorophenyl)methyl]-4-[1-(propan-2-yl)piperidine-4-carbonyl]piperazin-2-one

• ChemBase ID: 607288
• Molecular Formular: C20H28FN3O2
• Molecular Mass: 361.4536232
• Monoisotopic Mass: 361.21655537
• SMILES: N1(C(=O)C2CCN(CC2)C(C)C)CC(=O)N(Cc2c(F)cccc2)CC1
• Canonical SMILES: O=C(N1CCN(C(=O)C1)Cc1ccccc1F)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C20H28FN3O2/c1-15(2)22-9-7-16(8-10-22)20(26)24-12-11-23(19(25)14-24)13-17-5-3-4-6-18(17)21/h3-6,15-16H,7-14H2,1-2H3
• InChIKey: RTTMZEPWCJNLFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-fluorophenyl)methyl]-4-[1-(propan-2-yl)piperidine-4-carbonyl]piperazin-2-one
• IUPAC Traditional name: 1-[(2-fluorophenyl)methyl]-4-(1-isopropylpiperidine-4-carbonyl)piperazin-2-one
• Synonyms: 1-(2-fluorobenzyl)-4-[(1-isopropyl-4-piperidinyl)carbonyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.41553
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.8441801
• LogD (pH = 7.4): -0.4352689
• Log P: 1.4911156
• Molar Refractivity: 99.7132 cm^3
• Polarizability: 38.262775 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.94
• LOG S: -3.49
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 4